************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:04:09 2020 Host name : nazare089.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.60000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.830468 0.000000 1.000000 0.000000 IC 3.830468 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 131936.62 MHz ( 4.400932 cm-1) @ Nuclear repulsion energy : 67.500000000000 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 2.58 seconds Total CPU time used in HERMIT: 2.79 seconds Total wall time used in HERMIT: 0.72 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.603910 -2.313174 -0.553346 Huckel EHT eigenvalues for symmetry : 2 -1.010357 Huckel EHT eigenvalues for symmetry : 3 -1.010357 Huckel EHT eigenvalues for symmetry : 5 -26.486882 -1.226376 -0.186712 Huckel EHT eigenvalues for symmetry : 6 -0.449643 Huckel EHT eigenvalues for symmetry : 7 -0.449643 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:04:10 2020 Host name : nazare089.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.25 seconds WALL time used in FORMSUP is 0.25 seconds @ 1 -193.791010179 8.64D+00 -1.94D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.930293 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -195.357322971 2.31D+00 -1.57D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.917369 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -195.514691361 8.75D-01 -1.57D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.941798 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -195.536120361 1.20D-01 -2.14D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934311 @ MULPOP F _1 0.00; F _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -195.537309515 2.97D-02 -1.19D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.935111 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -195.537359683 3.50D-03 -5.02D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934913 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -195.537360476 6.62D-04 -7.93D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934932 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -195.537360489 3.14D-05 -1.37D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934927 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -195.537360489 2.51D-06 -3.91D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934927 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 10 -195.537360489 3.00D-07 -2.27D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -195.537360489267 3.00D-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 -26.55897028 -3.07507649 -1.21406816 0.45746602 0.58326197 1.26482257 1.66838687 1.97754285 2.65962701 4.10873296 4.23017781 5.01021873 5.20368273 5.71401647 8.21727019 10.85020037 11.01442828 12.27027762 12.67069790 14.90739432 15.11926837 15.34160899 15.49628488 2 B3u -1.57484367 0.44341605 1.80101291 1.96646036 3.95851611 4.67570019 4.89701079 6.37643189 11.29885292 12.74441169 13.77165400 14.38908445 14.70756315 19.07974127 31.54727486 34.52875235 3 B2u -1.57484367 0.44341605 1.80101291 1.96646036 3.95851611 4.67570019 4.89701079 6.37643189 11.29885292 12.74441169 13.77165400 14.38908445 14.70756315 19.07974127 31.54727486 34.52875235 4 B1g 1.26482257 4.23017781 5.20368273 11.01442828 12.67069790 14.90739432 15.34160899 30.70088555 5 B1u -26.51302712 -1.23967691 0.39034881 1.07642653 1.53170480 1.95438823 2.43974202 3.11013763 4.36923088 4.96246345 5.85571446 5.97871661 6.87399335 7.31400599 10.60841563 12.04764842 12.59509588 13.23962502 13.35997944 15.20807985 17.58066123 20.69280944 6 B2g -0.22072197 0.73747006 2.17155518 2.72655353 4.91433489 5.09381915 5.81600213 9.10605101 13.28657748 14.29850113 14.76845523 15.99354901 17.00691135 24.69883395 31.99582962 39.38515503 7 B3g -0.22072197 0.73747006 2.17155518 2.72655353 4.91433489 5.09381915 5.81600213 9.10605101 13.28657748 14.29850113 14.76845523 15.99354901 17.00691135 24.69883395 31.99582962 39.38515503 8 Au 1.95438823 4.96246345 6.87399335 12.59509588 13.23962502 15.20807985 20.96809010 31.53742032 E(LUMO) : 0.39034881 au (symmetry 5) - E(HOMO) : -0.22072197 au (symmetry 6) ------------------------------------------ gap : 0.61107078 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.689 0.360 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -195.537360489267 @ Nuclear repulsion: 67.500000000000 @ Electronic energy: -263.037360489267 @ Final gradient norm: 0.000000299590 Date and time (Linux) : Wed Jan 22 20:04:11 2020 Host name : nazare089.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7076 -0.0200 0.0025 0.0813 0.0277 0.0000 0.0983 2 F :s 0.0136 0.7281 0.2493 0.0832 0.0112 0.0000 0.6255 3 F :s 0.0016 -0.0073 -0.0125 -0.7604 -0.7535 0.0000 -2.2118 4 F :s -0.0027 -0.1981 0.1209 0.1288 -0.1391 0.0000 0.1966 5 F :s -0.0041 -0.1744 0.1561 2.7792 0.8287 -0.0000 1.9921 6 F :pz -0.0262 -0.5712 0.7463 -0.2220 0.0887 -0.0000 -0.2427 7 F :pz 0.0097 0.0142 -0.0130 0.2067 -0.0815 -0.0000 -0.0475 8 F :pz 0.0151 0.2314 -0.1447 -0.9446 0.4804 0.0000 0.5416 9 F :pz 0.0063 0.1322 -0.1229 0.4793 -2.1037 0.0000 -1.8955 10 F :dxx -0.0009 -0.0026 0.0038 -0.0295 -0.0135 -0.0088 -0.0516 11 F :dyy -0.0009 -0.0026 0.0038 -0.0295 -0.0135 0.0088 -0.0516 12 F :dzz 0.0013 0.0125 -0.0115 -0.0298 -0.0058 -0.0000 0.0073 13 F :dxx -0.0003 -0.0095 0.0077 -0.0569 -0.0334 -0.0212 -0.1314 14 F :dyy -0.0003 -0.0095 0.0077 -0.0569 -0.0334 0.0212 -0.1314 15 F :dzz -0.0045 0.0134 -0.0058 -0.0487 -0.0926 -0.0000 -0.2066 16 F :dxx -0.0001 -0.0021 -0.0016 -0.5028 -0.3321 -0.2815 -0.9995 17 F :dyy -0.0001 -0.0021 -0.0016 -0.5028 -0.3321 0.2815 -0.9995 18 F :dzz -0.0006 0.0032 -0.0203 -0.5769 0.0983 -0.0000 0.5623 21 F :fzzz -0.0004 -0.0033 0.0019 0.0050 -0.0057 -0.0000 -0.0120 22 F :fxxz -0.0005 -0.0058 0.0011 0.1027 -0.0589 0.0019 -0.0519 23 F :fyyz -0.0005 -0.0058 0.0011 0.1027 -0.0589 -0.0019 -0.0519 24 F :fzzz -0.0003 -0.0094 0.0043 0.1123 -0.1452 -0.0000 -0.3180 25 F :g500 -0.0001 0.0004 -0.0002 -0.0093 -0.0075 0.0050 -0.0220 26 F :g500 -0.0002 0.0008 -0.0003 -0.0186 -0.0150 0.0000 -0.0440 27 F :g500 0.0002 0.0006 -0.0006 -0.0195 -0.0056 0.0019 -0.0190 28 F :g500 -0.0001 0.0004 -0.0002 -0.0093 -0.0075 -0.0050 -0.0220 29 F :g500 0.0002 0.0006 -0.0006 -0.0195 -0.0056 -0.0019 -0.0190 30 F :g500 0.0003 0.0011 -0.0018 -0.0106 0.0065 -0.0000 0.0188 Orbital 8 9 10 11 12 13 1 F :s 0.2002 0.0143 0.1646 -0.0000 0.3525 0.0000 2 F :s 1.1393 0.0871 0.3732 -0.0000 0.7602 0.0000 3 F :s -1.4412 1.2763 -5.1628 -0.0000 -3.6845 0.0000 4 F :s 3.1232 6.7403 5.7613 -0.0000 8.0883 -0.0000 5 F :s 2.6672 -0.8854 1.6313 0.0000 2.2709 -0.0000 6 F :pz 0.4203 -0.2604 0.1887 0.0000 -0.3899 -0.0000 7 F :pz 0.2481 -3.8808 -1.1892 0.0000 0.0701 -0.0000 8 F :pz -1.1108 16.8749 5.3621 -0.0000 -0.8760 0.0000 9 F :pz 0.6092 0.8219 -1.3742 -0.0000 0.4750 0.0000 10 F :dxx -0.0591 0.0021 -0.0820 -0.0382 -0.1411 0.0547 11 F :dyy -0.0591 0.0021 -0.0820 0.0382 -0.1411 -0.0547 12 F :dzz -0.0839 -0.0330 -0.0497 0.0000 -0.1700 -0.0000 13 F :dxx -0.1247 -0.0289 -0.2814 -0.0556 -0.3454 0.0185 14 F :dyy -0.1247 -0.0289 -0.2814 0.0556 -0.3454 -0.0185 15 F :dzz -0.0606 0.1712 -0.5979 0.0000 -0.2067 0.0000 16 F :dxx -0.8370 0.7326 -1.0695 0.1951 -1.0430 -0.1160 17 F :dyy -0.8370 0.7326 -1.0695 -0.1951 -1.0430 0.1160 18 F :dzz -1.7626 -3.8138 -0.1252 0.0000 -1.8813 -0.0000 19 F :fxxz 0.0090 -0.0452 -0.0474 -0.0108 0.0227 -0.0308 20 F :fyyz 0.0090 -0.0452 -0.0474 0.0108 0.0227 0.0308 21 F :fzzz 0.0142 -0.0139 -0.0339 -0.0000 0.0358 -0.0000 22 F :fxxz 0.1579 -1.5411 -0.6417 0.1954 0.2166 0.3033 23 F :fyyz 0.1579 -1.5411 -0.6417 -0.1954 0.2166 -0.3033 24 F :fzzz 0.2869 -1.0215 -1.1393 0.0000 0.5175 -0.0000 25 F :g500 -0.0191 0.0053 -0.0474 -0.0243 -0.0459 0.0373 26 F :g500 -0.0382 0.0105 -0.0949 -0.0000 -0.0917 0.0000 27 F :g500 -0.0477 -0.0077 -0.0401 -0.0201 -0.1089 0.0348 28 F :g500 -0.0191 0.0053 -0.0474 0.0243 -0.0459 -0.0373 29 F :g500 -0.0477 -0.0077 -0.0401 0.0201 -0.1089 -0.0348 30 F :g500 -0.0393 -0.0683 0.0240 0.0000 -0.0870 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7629 -0.2197 0.4333 0.4417 -0.0000 0.0339 0.5938 2 F :px -0.0014 0.3608 1.0393 0.9539 0.0000 0.3788 -1.2739 3 F :px -0.1397 -1.7574 -5.0705 -3.4700 -0.0000 -3.4656 5.7105 4 F :px -0.1441 0.9137 0.6316 0.2365 0.0000 0.3282 -0.5514 5 F :dxz -0.0149 0.0077 -0.0259 0.0166 0.0000 0.0809 0.0168 6 F :dxz -0.0421 0.0160 -0.0099 -0.1252 -0.0000 0.5045 0.2458 7 F :dxz -0.0119 0.0008 -0.5781 0.8987 -0.0000 -0.8667 -0.5853 8 F :fxxx -0.0004 0.0105 0.0215 0.0185 -0.0118 0.0306 -0.0600 9 F :fxyy -0.0004 0.0105 0.0215 0.0185 0.0354 0.0306 -0.0600 10 F :fxzz 0.0063 0.0086 0.0251 0.0327 0.0000 -0.0022 -0.0822 11 F :fxxx 0.0037 0.1900 0.5088 0.4466 0.1256 0.3789 -0.9706 12 F :fxyy 0.0037 0.1900 0.5088 0.4466 -0.3768 0.3789 -0.9706 13 F :fxzz 0.0088 0.1869 0.5808 0.3219 -0.0000 0.7703 -0.5635 14 F :g500 0.0008 0.0015 0.0087 -0.0054 0.0011 0.0522 0.0247 15 F :g500 0.0008 0.0015 0.0087 -0.0054 -0.0032 0.0522 0.0247 16 F :g500 -0.0004 0.0014 -0.0058 0.0166 0.0000 -0.0129 -0.0190 Orbital 8 9 10 11 1 F :px -0.1476 0.0000 -0.4873 3.1752 2 F :px -1.3149 -0.0000 0.6134 -2.5130 3 F :px 0.5391 -0.0000 1.8025 -2.9358 4 F :px 0.0634 -0.0000 -0.0155 -0.6478 5 F :dxz -0.1149 0.0000 0.0983 -0.3112 6 F :dxz 0.6597 0.0000 1.0550 3.0008 7 F :dxz -0.9359 0.0000 0.4789 -0.6560 8 F :fxxx 0.0221 0.0263 0.0035 0.0661 9 F :fxyy 0.0221 -0.0788 0.0035 0.0661 10 F :fxzz -0.0433 -0.0000 -0.0591 -0.2717 11 F :fxxx -0.3056 -0.0328 -0.1773 0.0958 12 F :fxyy -0.3056 0.0985 -0.1773 0.0958 13 F :fxzz 0.9976 0.0000 -0.5516 1.0608 14 F :g500 -0.0411 -0.1189 -0.2947 -0.2189 15 F :g500 -0.0411 0.3568 -0.2947 -0.2189 16 F :g500 -0.1308 0.0000 0.0387 -0.5741 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7629 -0.2197 0.4333 0.4417 -0.0000 0.0339 0.5938 2 F :py -0.0014 0.3608 1.0393 0.9539 0.0000 0.3788 -1.2739 3 F :py -0.1397 -1.7574 -5.0705 -3.4700 -0.0000 -3.4656 5.7105 4 F :py -0.1441 0.9137 0.6316 0.2365 0.0000 0.3282 -0.5514 5 F :dyz -0.0149 0.0077 -0.0259 0.0166 0.0000 0.0809 0.0168 6 F :dyz -0.0421 0.0160 -0.0099 -0.1252 -0.0000 0.5045 0.2458 7 F :dyz -0.0119 0.0008 -0.5781 0.8987 -0.0000 -0.8667 -0.5853 8 F :fxxy -0.0004 0.0105 0.0215 0.0185 0.0354 0.0306 -0.0600 9 F :fyyy -0.0004 0.0105 0.0215 0.0185 -0.0118 0.0306 -0.0600 10 F :fyzz 0.0063 0.0086 0.0251 0.0327 0.0000 -0.0022 -0.0822 11 F :fxxy 0.0037 0.1900 0.5088 0.4466 -0.3768 0.3789 -0.9706 12 F :fyyy 0.0037 0.1900 0.5088 0.4466 0.1256 0.3789 -0.9706 13 F :fyzz 0.0088 0.1869 0.5808 0.3219 -0.0000 0.7703 -0.5635 14 F :g500 0.0008 0.0015 0.0087 -0.0054 -0.0032 0.0522 0.0247 15 F :g500 0.0008 0.0015 0.0087 -0.0054 0.0011 0.0522 0.0247 16 F :g500 -0.0004 0.0014 -0.0058 0.0166 0.0000 -0.0129 -0.0190 Orbital 8 9 10 11 1 F :py -0.1476 0.0000 -0.4873 3.1752 2 F :py -1.3149 -0.0000 0.6134 -2.5130 3 F :py 0.5391 0.0000 1.8025 -2.9358 4 F :py 0.0634 -0.0000 -0.0155 -0.6478 5 F :dyz -0.1149 0.0000 0.0983 -0.3112 6 F :dyz 0.6597 0.0000 1.0550 3.0008 7 F :dyz -0.9359 0.0000 0.4789 -0.6560 8 F :fxxy 0.0221 -0.0788 0.0035 0.0661 9 F :fyyy 0.0221 0.0263 0.0035 0.0661 10 F :fyzz -0.0433 -0.0000 -0.0591 -0.2717 11 F :fxxy -0.3056 0.0985 -0.1773 0.0958 12 F :fyyy -0.3056 -0.0328 -0.1773 0.0958 13 F :fyzz 0.9976 0.0000 -0.5516 1.0608 14 F :g500 -0.0411 0.3568 -0.2947 -0.2189 15 F :g500 -0.0411 -0.1189 -0.2947 -0.2189 16 F :g500 -0.1308 0.0000 0.0387 -0.5741 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0177 0.0765 0.1094 -0.0000 -0.0031 -0.1531 -0.1454 2 F :dxy 0.0424 0.1111 0.0369 0.0000 0.8737 3.3426 2.4154 3 F :dxy 0.5629 -0.3901 -0.2319 -0.0000 0.1392 0.0533 -0.0313 4 F :fxyz -0.0064 0.0216 -0.0615 0.0000 -0.3919 0.4419 -0.5454 5 F :fxyz -0.0038 -0.3908 0.6067 -0.0000 0.1353 -0.2742 0.3449 6 F :g500 -0.0100 0.0487 0.0746 -0.1879 -0.1884 -0.4378 -0.1891 7 F :g500 -0.0100 0.0487 0.0746 0.1879 -0.1884 -0.4378 -0.1891 8 F :g500 -0.0038 0.0401 0.0695 -0.0000 0.1446 -0.3491 -0.7103 Orbital 8 1 F :dxy -3.7640 2 F :dxy 15.2773 3 F :dxy -0.4262 4 F :fxyz -0.0113 5 F :fxyz 0.0128 6 F :g500 -1.6325 7 F :g500 -1.6325 8 F :g500 -1.6291 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7096 -0.0015 -0.0418 0.0978 -0.0346 -0.0000 -0.1443 2 F :s 0.0109 0.6075 -0.3398 0.1869 0.1536 -0.0000 -0.6467 3 F :s -0.0015 0.0028 0.3537 -2.0384 -0.2699 0.0000 3.3141 4 F :s 0.0149 -0.0386 -7.0649 -24.4364 -39.4266 0.0000 45.5278 5 F :s -0.0061 0.1760 -14.8258 36.9630 -5.4673 -0.0000 -31.7511 6 F :pz -0.0237 0.3869 -0.1123 -0.1682 0.0139 0.0000 -0.6114 7 F :pz 0.0192 -0.0078 -0.2197 -1.0309 -1.3506 0.0000 2.3614 8 F :pz -0.0098 -0.0273 6.2063 16.5987 30.4265 -0.0000 -36.5834 9 F :pz 0.0060 -0.0699 4.2419 -6.5069 2.2785 0.0000 4.6058 10 F :dxx -0.0009 0.0027 0.0162 -0.0348 0.0305 -0.0055 0.0495 11 F :dyy -0.0009 0.0027 0.0162 -0.0348 0.0305 0.0055 0.0495 12 F :dzz 0.0005 -0.0016 0.0130 -0.0480 -0.0073 -0.0000 0.0710 13 F :dxx -0.0002 0.0037 0.0472 -0.0981 0.0917 -0.0469 0.1683 14 F :dyy -0.0002 0.0037 0.0472 -0.0981 0.0917 0.0469 0.1683 15 F :dzz -0.0058 0.0022 -0.1342 -0.5364 -0.7462 0.0000 0.9723 16 F :dxx 0.0013 0.0072 0.2749 -2.8610 -1.1657 -0.7663 4.6682 17 F :dyy 0.0013 0.0072 0.2749 -2.8610 -1.1657 0.7663 4.6682 18 F :dzz 0.0029 -0.0166 -0.7152 -4.9595 -5.8867 0.0000 8.5784 19 F :fxxz -0.0004 0.0003 -0.0065 -0.0156 -0.0293 -0.0012 0.0378 20 F :fyyz -0.0004 0.0003 -0.0065 -0.0156 -0.0293 0.0012 0.0378 21 F :fzzz -0.0003 0.0002 0.0043 0.0001 0.0110 -0.0000 0.0084 22 F :fxxz 0.0014 0.0014 -0.2319 -0.7555 -1.1964 0.1576 1.6841 23 F :fyyz 0.0014 0.0014 -0.2319 -0.7555 -1.1964 -0.1576 1.6841 24 F :fzzz 0.0015 0.0030 -0.1571 -0.5967 -0.8592 0.0000 1.3676 25 F :g500 -0.0001 0.0004 0.0071 -0.0100 0.0154 0.0060 0.0097 26 F :g500 -0.0002 0.0008 0.0143 -0.0201 0.0308 -0.0000 0.0194 27 F :g500 0.0002 -0.0004 0.0133 -0.0402 0.0067 -0.0170 0.0762 28 F :g500 -0.0001 0.0004 0.0071 -0.0100 0.0154 -0.0060 0.0097 29 F :g500 0.0002 -0.0004 0.0133 -0.0402 0.0067 0.0170 0.0762 30 F :g500 0.0003 -0.0005 0.0025 -0.0256 -0.0144 0.0000 0.0511 Orbital 8 9 10 11 12 1 F :s -0.1977 -0.1213 -0.0000 -0.0703 0.3524 2 F :s -1.3058 -0.5472 -0.0000 -0.1411 0.5999 3 F :s 2.2796 4.3242 0.0000 6.4011 -7.8754 4 F :s -40.7409 82.0421 -0.0000 -26.8668 18.6656 5 F :s -20.9261 -18.4231 -0.0000 -0.9878 27.2311 6 F :pz 0.3118 1.0701 -0.0000 0.0357 0.3454 7 F :pz -1.0667 5.8467 -0.0000 -3.3064 -1.5486 8 F :pz 30.5048 -76.6751 0.0000 17.4115 -1.3830 9 F :pz 4.0980 1.4233 0.0000 0.2023 -4.3334 10 F :dxx 0.0694 0.0097 -0.0209 0.0705 -0.1840 11 F :dyy 0.0694 0.0097 0.0209 0.0705 -0.1840 12 F :dzz 0.0622 0.1399 0.0000 -0.1139 -0.1699 13 F :dxx 0.2324 0.1213 -0.0015 0.1292 -0.7067 14 F :dyy 0.2324 0.1213 0.0015 0.1292 -0.7067 15 F :dzz -0.4073 1.8321 -0.0000 2.3832 -0.3956 16 F :dxx 0.8046 5.7349 0.8223 -0.4847 -3.8375 17 F :dyy 0.8046 5.7349 -0.8223 -0.4847 -3.8375 18 F :dzz -3.8171 13.6645 -0.0000 -1.7383 -2.2989 19 F :fxxz -0.0251 0.0830 -0.0016 0.0078 0.0014 20 F :fyyz -0.0251 0.0830 0.0016 0.0078 0.0014 21 F :fzzz 0.0096 0.0239 -0.0000 -0.1381 -0.0482 22 F :fxxz -1.0323 3.8722 -0.7341 0.0861 -0.4383 23 F :fyyz -1.0323 3.8722 0.7341 0.0861 -0.4383 24 F :fzzz -0.7272 3.1847 -0.0000 -1.1358 -0.7392 25 F :g500 0.0360 -0.0128 -0.0133 0.0548 -0.0690 26 F :g500 0.0720 -0.0256 0.0000 0.1095 -0.1381 27 F :g500 0.0507 0.1271 0.0694 -0.1841 -0.1949 28 F :g500 0.0360 -0.0128 0.0133 0.0548 -0.0690 29 F :g500 0.0507 0.1271 -0.0694 -0.1841 -0.1949 30 F :g500 0.0062 0.1027 -0.0000 -0.0953 -0.0758 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7388 -0.4640 -0.5202 -0.3199 0.7956 0.0000 0.3725 2 F :px 0.0321 0.6218 -0.7858 -3.2649 -2.4618 -0.0000 -1.8928 3 F :px 0.0892 -1.8463 -3.1102 22.7240 2.8919 0.0000 18.8212 4 F :px 0.5060 2.9273 -2.1830 -0.0855 -1.8020 0.0000 -0.0485 5 F :dxz 0.0066 -0.0166 0.0434 -0.0207 0.0622 0.0000 -0.0165 6 F :dxz 0.0050 0.0020 0.2561 -0.6885 0.1824 -0.0000 -0.7197 7 F :dxz -0.0315 -0.5429 3.7144 -5.6138 2.3667 -0.0000 -4.5149 8 F :fxxx 0.0007 0.0092 -0.0087 -0.0438 -0.0415 0.0142 -0.0677 9 F :fxyy 0.0007 0.0092 -0.0087 -0.0438 -0.0415 -0.0427 -0.0677 10 F :fxzz -0.0002 0.0088 -0.0273 0.0300 -0.0693 0.0000 -0.0084 11 F :fxxx 0.0086 0.2409 -0.1589 -1.5865 -0.8790 -0.2056 -1.6198 12 F :fxyy 0.0086 0.2409 -0.1589 -1.5865 -0.8790 0.6169 -1.6198 13 F :fxzz 0.0111 0.3284 -0.6371 -0.8944 -1.7661 -0.0000 -0.3559 14 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 0.0095 -0.0054 15 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 -0.0285 -0.0054 16 F :g500 0.0001 -0.0135 0.0555 -0.0653 0.1020 -0.0000 -0.0745 Orbital 8 9 10 11 1 F :px -0.7536 1.8635 -0.0000 3.7594 2 F :px -2.3361 0.7469 0.0000 -1.6233 3 F :px -0.5453 -0.3413 -0.0000 -9.2776 4 F :px -0.8317 -0.0696 0.0000 -0.9510 5 F :dxz 0.3698 0.2750 -0.0000 -0.1180 6 F :dxz 1.2117 -3.4953 0.0000 2.5573 7 F :dxz 2.6100 -1.0510 0.0000 1.6851 8 F :fxxx -0.0341 0.0215 0.0698 -0.0538 9 F :fxyy -0.0341 0.0215 -0.2095 -0.0538 10 F :fxzz -0.0912 0.3953 -0.0000 0.1513 11 F :fxxx -0.4963 0.1749 -0.1311 0.7499 12 F :fxyy -0.4963 0.1749 0.3932 0.7499 13 F :fxzz -1.8498 0.9112 0.0000 0.0852 14 F :g500 0.2140 0.4101 0.1944 -0.2967 15 F :g500 0.2140 0.4101 -0.5831 -0.2967 16 F :g500 0.2842 -0.1883 -0.0000 -0.0891 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7388 -0.4640 -0.5202 -0.3199 0.7956 -0.0000 0.3725 2 F :py 0.0321 0.6218 -0.7858 -3.2649 -2.4618 -0.0000 -1.8928 3 F :py 0.0892 -1.8463 -3.1102 22.7240 2.8919 0.0000 18.8212 4 F :py 0.5060 2.9273 -2.1830 -0.0855 -1.8020 0.0000 -0.0485 5 F :dyz 0.0066 -0.0166 0.0434 -0.0207 0.0622 0.0000 -0.0165 6 F :dyz 0.0050 0.0020 0.2561 -0.6885 0.1824 -0.0000 -0.7197 7 F :dyz -0.0315 -0.5429 3.7144 -5.6138 2.3667 -0.0000 -4.5149 8 F :fxxy 0.0007 0.0092 -0.0087 -0.0438 -0.0415 -0.0427 -0.0677 9 F :fyyy 0.0007 0.0092 -0.0087 -0.0438 -0.0415 0.0142 -0.0677 10 F :fyzz -0.0002 0.0088 -0.0273 0.0300 -0.0693 0.0000 -0.0084 11 F :fxxy 0.0086 0.2409 -0.1589 -1.5865 -0.8790 0.6169 -1.6198 12 F :fyyy 0.0086 0.2409 -0.1589 -1.5865 -0.8790 -0.2056 -1.6198 13 F :fyzz 0.0111 0.3284 -0.6371 -0.8944 -1.7661 -0.0000 -0.3559 14 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 -0.0285 -0.0054 15 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 0.0095 -0.0054 16 F :g500 0.0001 -0.0135 0.0555 -0.0653 0.1020 -0.0000 -0.0745 Orbital 8 9 10 11 1 F :py -0.7536 1.8635 -0.0000 3.7594 2 F :py -2.3361 0.7469 0.0000 -1.6233 3 F :py -0.5453 -0.3413 -0.0000 -9.2776 4 F :py -0.8317 -0.0696 0.0000 -0.9510 5 F :dyz 0.3698 0.2750 -0.0000 -0.1180 6 F :dyz 1.2117 -3.4953 0.0000 2.5573 7 F :dyz 2.6100 -1.0510 0.0000 1.6851 8 F :fxxy -0.0341 0.0215 -0.2095 -0.0538 9 F :fyyy -0.0341 0.0215 0.0698 -0.0538 10 F :fyzz -0.0912 0.3953 -0.0000 0.1513 11 F :fxxy -0.4963 0.1749 0.3932 0.7499 12 F :fyyy -0.4963 0.1749 -0.1311 0.7499 13 F :fyzz -1.8498 0.9112 0.0000 0.0852 14 F :g500 0.2140 0.4101 -0.5831 -0.2967 15 F :g500 0.2140 0.4101 0.1944 -0.2967 16 F :g500 0.2842 -0.1883 -0.0000 -0.0891 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0110 0.0418 0.2428 0.0000 -0.0548 -0.3137 -0.1103 2 F :dxy 0.0938 0.0031 0.0208 0.0000 -1.5540 4.0584 -0.3384 3 F :dxy 1.5325 -1.6446 0.8256 0.0000 -1.0163 -0.3520 -0.4168 4 F :fxyz 0.0024 0.0031 -0.0007 -0.0000 -0.0486 -0.0766 1.2865 5 F :fxyz -0.3152 1.4683 -1.7249 -0.0000 1.6351 0.8558 0.9616 6 F :g500 -0.0119 0.0267 0.1478 -0.2255 0.1479 -0.5533 -0.0232 7 F :g500 -0.0119 0.0267 0.1478 0.2255 0.1479 -0.5533 -0.0232 8 F :g500 0.0340 -0.1388 0.2653 -0.0000 -0.7197 -0.8026 -0.8856 Orbital 8 1 F :dxy -3.8026 2 F :dxy 15.3525 3 F :dxy -0.4358 4 F :fxyz -0.0207 5 F :fxyz -0.1340 6 F :g500 -1.6242 7 F :g500 -1.6242 8 F :g500 -1.5737 Total CPU time used in SIRIUS : 0.71 seconds Total wall time used in SIRIUS : 0.38 seconds Date and time (Linux) : Wed Jan 22 20:04:11 2020 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5590 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.5130 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -196.0713880864277598 Iter. 1: Coupled cluster CC2 energy : -196.0713440587215928 Iter. 2: Coupled cluster CC2 energy : -196.0730895896853383 Iter. 3: Coupled cluster CC2 energy : -196.0733381047536739 Iter. 4: Coupled cluster CC2 energy : -196.0732842830729226 Iter. 5: Coupled cluster CC2 energy : -196.0732804724037521 Iter. 6: Coupled cluster CC2 energy : -196.0732816319068945 Iter. 7: Coupled cluster CC2 energy : -196.0732816292057521 CC2 energy converged to within 0.10D-07 is -196.073281629206 Final 2-norm of the CC vector function: 6.13058322D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.5373604893 Total MP2 energy: -196.0713880864 Total CC2 energy: -196.0732816292 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5894572248 16.0399470201 2 0.6984487553 19.0057574322 3 1.1912147751 32.4146029230 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.483824404378055 @@ 1 2 -195.374832873876954 @@ 1 3 -194.882066854063623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8074 % Double Excitation Contribution : 2.1926 % ||T1||/||T2|| : 6.6790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.697998 | | 7 7 | 1 1 | 128 | | -0.697995 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059400 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.059399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197795 Printed all double excitations greater than 0.029615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3356 % Double Excitation Contribution : 3.6644 % ||T1||/||T2|| : 5.1273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.685574 | | 7 7 | 1 1 | 128 | | 0.685573 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.065852 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.109244 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.065852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196301 Printed all double excitations greater than 0.038285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5272 % Double Excitation Contribution : 18.4728 % ||T1||/||T2|| : 2.1008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.293675 | | 5 5 | 1 1 | 85 | | 0.834278 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.263705 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.263701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.180585 Printed all double excitations greater than 0.085960 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5484055829 14.9228750194 2 0.5700851932 15.5128072234 3 1.1296119511 30.7383048085 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.524876046298630 @@ 1 2 -195.503196436047261 @@ 1 3 -194.943669678145454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3200 % Double Excitation Contribution (+/-): 0.3725 % / 0.3075 % ||T1||/||T2|| : 12.0854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.699276 | | 7 7 | 1 1 | 128 | | 0.699276 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.042334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2059 % Double Excitation Contribution (+/-): 0.2063 % / 0.5878 % ||T1||/||T2|| : 11.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.702017 | | 7 7 | 1 1 | 128 | | -0.702017 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.048445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6336 % Double Excitation Contribution (+/-): 0.4106 % / 0.9558 % ||T1||/||T2|| : 8.4961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.742932 | | 5 5 | 1 1 | 85 | | -0.635975 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.031881 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.031881 | | 6 5 6 5 | 1 1 1 1 | 113 85 | (-) 6413 | 0.031101 | | 7 5 7 5 | 1 1 1 1 | 128 85 | (-) 8213 | 0.031101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023379 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2742242984 7.4620227442 2 0.9223264303 25.0977788616 3 1.1911122146 32.4118121084 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.799057330777288 @@ 2 2 -195.150955198915142 @@ 2 3 -194.882169414615902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9815 % Double Excitation Contribution : 4.0185 % ||T1||/||T2|| : 4.8872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.976926 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.093729 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.112806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.195940 Printed all double excitations greater than 0.040092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9361 % Double Excitation Contribution : 4.0639 % ||T1||/||T2|| : 4.8587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.975923 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.103429 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.081567 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.050764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195894 Printed all double excitations greater than 0.040318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8630 % Double Excitation Contribution : 5.1370 % ||T1||/||T2|| : 4.2973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.966483 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | -0.089143 | | 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | -0.084839 | | 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057715 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.051851 | | 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | -0.051102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194795 Printed all double excitations greater than 0.045330 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2619941636 7.1292238463 2 0.9005838595 24.5061334154 3 1.1803233988 32.1182334978 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.811287465611287 @@ 2 2 -195.172697769658157 @@ 2 3 -194.892958230366048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7200 % Double Excitation Contribution (+/-): 0.3991 % / 0.8809 % ||T1||/||T2|| : 8.7821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.988434 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.040047 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.046751 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.048472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7916 % Double Excitation Contribution (+/-): 0.3747 % / 0.8337 % ||T1||/||T2|| : 9.0418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.985176 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.040564 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.032379 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.040320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3050 % Double Excitation Contribution (+/-): 0.4809 % / 1.2141 % ||T1||/||T2|| : 7.6156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.976673 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 1 | 39 20 | (+) 2243 | 0.031656 | | 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | -0.045522 | | 1 1 2 1 | 24 20 1 1 | 54 20 | (+) 2258 | 0.034957 | | 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | -0.042363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198298 Printed all double excitations greater than 0.026038 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2742239355 7.4620128674 2 0.9223266819 25.0977857087 3 1.1911130256 32.4118341777 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.799057693745453 @@ 3 2 -195.150954947290444 @@ 3 3 -194.882168603584489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9815 % Double Excitation Contribution : 4.0185 % ||T1||/||T2|| : 4.8872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.976926 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.093730 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.112805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.195940 Printed all double excitations greater than 0.040092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9359 % Double Excitation Contribution : 4.0641 % ||T1||/||T2|| : 4.8586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.975923 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.103432 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.081569 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.050770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195894 Printed all double excitations greater than 0.040319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8633 % Double Excitation Contribution : 5.1367 % ||T1||/||T2|| : 4.2974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.966482 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | -0.084834 | | 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | -0.089136 | | 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057716 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.051849 | | 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | -0.051099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194796 Printed all double excitations greater than 0.045328 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2619939818 7.1292188987 2 0.9005841679 24.5061418059 3 1.1803210106 32.1181685095 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.811287647433232 @@ 3 2 -195.172697461315892 @@ 3 3 -194.892960618641894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7200 % Double Excitation Contribution (+/-): 0.3991 % / 0.8809 % ||T1||/||T2|| : 8.7822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.988434 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.046750 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.048472 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.040047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7916 % Double Excitation Contribution (+/-): 0.3747 % / 0.8337 % ||T1||/||T2|| : 9.0419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.985176 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.040565 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.040321 | | 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.032380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3049 % Double Excitation Contribution (+/-): 0.4809 % / 1.2142 % ||T1||/||T2|| : 7.6153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.976675 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 20 1 1 | 39 20 | (+) 2243 | 0.034957 | | 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | -0.042364 | | 1 1 3 1 | 16 20 1 1 | 54 20 | (+) 2258 | 0.031657 | | 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | -0.045523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198298 Printed all double excitations greater than 0.026039 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5869384728 15.9714082918 2 0.5894567947 16.0399353157 3 1.2223611623 33.2621392296 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.486343156374687 @@ 4 2 -195.483824834506549 @@ 4 3 -194.850920466945610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3385 % Double Excitation Contribution : 2.6615 % ||T1||/||T2|| : 6.0476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.695991 | | 7 6 | 1 1 | 55 | | 0.695991 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.053876 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.053876 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.053876 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.053876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197321 Printed all double excitations greater than 0.032628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9441 % Double Excitation Contribution : 3.0559 % ||T1||/||T2|| : 5.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.694910 | | 7 6 | 1 1 | 55 | | 0.694910 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.061909 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.056367 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.061909 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.056367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.034962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0472 % Double Excitation Contribution : 99.9528 % ||T1||/||T2|| : 0.0217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.014194 | | 6 7 | 3 1 | 72 | | 0.005170 | | 7 6 | 1 1 | 55 | | 0.014194 | | 7 6 | 3 1 | 57 | | 0.005170 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.999731 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004347 Printed all double excitations greater than 0.199953 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5700859401 15.5128275492 2 0.5863444648 15.9552445115 3 1.2223594670 33.2620930997 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.503195689090745 @@ 4 2 -195.486937164388110 @@ 4 3 -194.850922162187828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2059 % Double Excitation Contribution (+/-): 0.2063 % / 0.5878 % ||T1||/||T2|| : 11.1774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.702018 | | 7 6 | 1 1 | 55 | | 0.702018 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.025609 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022835 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025609 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0778 % Double Excitation Contribution (+/-): 0.2150 % / 0.7072 % ||T1||/||T2|| : 10.3650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.702228 | | 7 6 | 1 1 | 55 | | -0.702228 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.029975 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024376 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.029975 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.024376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1889 % Double Excitation Contribution (+/-): 0.0005 % / 99.8106 % ||T1||/||T2|| : 0.0435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.028272 | | 6 7 | 3 1 | 72 | | -0.010390 | | 7 6 | 1 1 | 55 | | 0.028272 | | 7 6 | 3 1 | 57 | | 0.010390 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.999025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008693 Printed all double excitations greater than 0.199811 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2783574637 7.5744918920 2 0.2992437407 8.1428364015 3 1.1662068966 31.7341039305 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.794924165523042 @@ 5 2 -195.774037888474425 @@ 5 3 -194.907074732650244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8319 % Double Excitation Contribution : 3.1681 % ||T1||/||T2|| : 5.5285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.694437 | | 3 7 | 1 1 | 129 | | -0.694436 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.046703 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.074273 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046702 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.074272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4269 % Double Excitation Contribution : 3.5731 % ||T1||/||T2|| : 5.1949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.693242 | | 3 7 | 1 1 | 129 | | 0.693241 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.060669 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.075870 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.060668 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.075871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196394 Printed all double excitations greater than 0.037805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4307 % Double Excitation Contribution : 6.5693 % ||T1||/||T2|| : 3.7713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | 0.310509 | | 5 1 | 1 2 | 29 | | 0.898788 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.052435 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.094532 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.094532 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.054880 | | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.086415 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.086420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.193319 Printed all double excitations greater than 0.051261 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2506544930 6.8206557143 2 0.2693240053 7.3286789848 3 1.1263446208 30.6493962299 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.822627136156768 @@ 5 2 -195.803957623920837 @@ 5 3 -194.946937008387579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0934 % Double Excitation Contribution (+/-): 0.3123 % / 0.5943 % ||T1||/||T2|| : 10.4548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.700303 | | 3 7 | 1 1 | 129 | | 0.700301 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.025485 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.022935 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026913 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022934 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026913 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.025485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0118 % Double Excitation Contribution (+/-): 0.2846 % / 0.7036 % ||T1||/||T2|| : 10.0097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.701643 | | 3 7 | 1 1 | 129 | | -0.701637 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.021519 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.029697 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027411 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.029697 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027411 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.021519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5191 % Double Excitation Contribution (+/-): 0.4741 % / 1.0067 % ||T1||/||T2|| : 8.1564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | -0.576149 | | 5 1 | 1 2 | 29 | | -0.790707 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.031940 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.039704 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.031940 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.039704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024338 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2808522409 7.6423782327 2 0.4181274879 11.3778277218 3 0.9627342197 26.1973307430 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.792429388328145 @@ 6 2 -195.655154141313403 @@ 6 3 -195.110547409553135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8709 % Double Excitation Contribution : 3.1291 % ||T1||/||T2|| : 5.5640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.964270 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.088150 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.071406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4408 % Double Excitation Contribution : 3.5592 % ||T1||/||T2|| : 5.2054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.961661 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.095278 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.081191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0548 % Double Excitation Contribution : 1.9452 % ||T1||/||T2|| : 7.0999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | 0.699714 | | 4 7 | 1 1 | 109 | | 0.699721 | +-----------------------------------------------------------------------------+ | 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | -0.029354 | | 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | -0.029350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027894 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2633352316 7.1657161634 2 0.4148675560 11.2891204629 3 0.9426069398 25.6496395991 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.809946397594160 @@ 6 2 -195.658414073193569 @@ 6 3 -195.130674689358955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0391 % Double Excitation Contribution (+/-): 0.2958 % / 0.6652 % ||T1||/||T2|| : 10.1520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977156 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.037865 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.029928 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.035575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8118 % Double Excitation Contribution (+/-): 0.3667 % / 0.8214 % ||T1||/||T2|| : 9.1193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.976147 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.044729 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.036585 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.040984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4085 % Double Excitation Contribution (+/-): 0.1792 % / 0.4123 % ||T1||/||T2|| : 12.9634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | 0.701867 | | 4 7 | 1 1 | 109 | | -0.701867 | +-----------------------------------------------------------------------------+ | 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.015508 | | 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | -0.015528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.015382 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2808522287 7.6423779011 2 0.4181274143 11.3778257183 3 0.9627341142 26.1973278741 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.792429400514209 @@ 7 2 -195.655154214939387 @@ 7 3 -195.110547514985200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8709 % Double Excitation Contribution : 3.1291 % ||T1||/||T2|| : 5.5640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.964270 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.088151 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.071406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4408 % Double Excitation Contribution : 3.5592 % ||T1||/||T2|| : 5.2054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.961661 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.081191 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.095278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0546 % Double Excitation Contribution : 1.9454 % ||T1||/||T2|| : 7.0995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | -0.699716 | | 4 6 | 1 1 | 82 | | 0.699718 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.029351 | | 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | 0.029350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027896 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2633351728 7.1657145636 2 0.4148680874 11.2891349214 3 0.9426089011 25.6496929676 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.809946456384893 @@ 7 2 -195.658413541853008 @@ 7 3 -195.130672728102525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0391 % Double Excitation Contribution (+/-): 0.2958 % / 0.6652 % ||T1||/||T2|| : 10.1520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977156 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.029929 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.037866 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.035575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8118 % Double Excitation Contribution (+/-): 0.3667 % / 0.8214 % ||T1||/||T2|| : 9.1193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.976147 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.036586 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.040985 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.044730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4085 % Double Excitation Contribution (+/-): 0.1792 % / 0.4123 % ||T1||/||T2|| : 12.9639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | 0.701709 | | 4 6 | 1 1 | 82 | | 0.702023 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.015532 | | 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | 0.015503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.015382 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2783573949 7.5744900208 2 0.2838198184 7.7231301259 3 1.2891625258 35.0798968000 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.794924234286242 @@ 8 2 -195.789461810768017 @@ 8 3 -194.784119103356261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8319 % Double Excitation Contribution : 3.1681 % ||T1||/||T2|| : 5.5285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694436 | | 3 6 | 1 1 | 55 | | 0.694437 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.062478 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.058497 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.062478 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.058498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9693 % Double Excitation Contribution : 3.0307 % ||T1||/||T2|| : 5.6564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694872 | | 3 6 | 1 1 | 55 | | -0.694869 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.062711 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.055324 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.062711 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.055324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196946 Printed all double excitations greater than 0.034818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1173 % Double Excitation Contribution : 99.8827 % ||T1||/||T2|| : 0.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.010438 | | 2 7 | 3 1 | 72 | | -0.021262 | | 3 6 | 1 1 | 55 | | 0.010438 | | 3 6 | 3 1 | 57 | | -0.021258 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.706658 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.706697 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.006849 Printed all double excitations greater than 0.199883 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2693239713 7.3286780587 2 0.2851930462 7.7604975530 3 1.2891148609 35.0785997704 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.803957657955010 @@ 8 2 -195.788088583048761 @@ 8 3 -194.784166768319011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0118 % Double Excitation Contribution (+/-): 0.2846 % / 0.7036 % ||T1||/||T2|| : 10.0097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.701640 | | 3 6 | 1 1 | 55 | | 0.701640 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.021519 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.029558 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.021519 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.027550 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.029558 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.027550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9305 % Double Excitation Contribution (+/-): 0.3031 % / 0.7664 % ||T1||/||T2|| : 9.6176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.701913 | | 3 6 | 1 1 | 55 | | 0.701913 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.022031 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030004 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022031 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.029693 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030004 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.029693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2940 % Double Excitation Contribution (+/-): 29.6398 % / 70.0662 % ||T1||/||T2|| : 0.0543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.013932 | | 2 7 | 3 1 | 72 | | 0.035578 | | 3 6 | 1 1 | 55 | | 0.013932 | | 3 6 | 3 1 | 57 | | -0.035578 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.544414 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.591878 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.591878 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010844 Printed all double excitations greater than 0.199706 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -196.0732816292057521 Iter. 1: Coupled cluster CCSD energy : -196.0641754562594770 Iter. 2: Coupled cluster CCSD energy : -196.0686743181392728 Iter. 3: Coupled cluster CCSD energy : -196.0695675353152012 Iter. 4: Coupled cluster CCSD energy : -196.0695053486515178 Iter. 5: Coupled cluster CCSD energy : -196.0695042242185764 Iter. 6: Coupled cluster CCSD energy : -196.0695037107614667 Iter. 7: Coupled cluster CCSD energy : -196.0695034357202076 Iter. 8: Coupled cluster CCSD energy : -196.0695033559359501 Iter. 9: Coupled cluster CCSD energy : -196.0695033332771970 Iter. 10: Coupled cluster CCSD energy : -196.0695033303657056 CCSD energy converged to within 0.10D-07 is -196.069503330366 Final 2-norm of the CC vector function: 1.76733182D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.5373604893 Total RSTAR energy: -196.0732816292 Total CCSD energy: -196.0695033304 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5887405339 16.0204448691 2 0.7134525952 19.4140326829 3 0.8490361606 23.1034491743 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.480762796422965 @@ 1 2 -195.356050735192071 @@ 1 3 -195.220467169764305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5480 % Double Excitation Contribution : 2.4520 % ||T1||/||T2|| : 6.3074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.696897 | | 7 7 | 1 1 | 128 | | -0.696897 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.063314 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.063314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7754 % Double Excitation Contribution : 3.2246 % ||T1||/||T2|| : 5.4783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.685481 | | 7 7 | 1 1 | 128 | | 0.685481 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.061861 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.090077 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.061862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196749 Printed all double excitations greater than 0.035914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0884 % Double Excitation Contribution : 99.9116 % ||T1||/||T2|| : 0.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.008290 | | 3 3 | 1 1 | 70 | | 0.008276 | | 6 6 | 1 1 | 113 | | 0.019141 | | 7 7 | 1 1 | 128 | | -0.019144 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.313292 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.313329 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.502129 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.261767 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.502160 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.261775 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.205849 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.205858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.005947 Printed all double excitations greater than 0.199912 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5473003543 14.8928002199 2 0.5695647140 15.4986442649 3 0.9117271819 24.8093586405 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.522202976036908 @@ 1 2 -195.499938616372305 @@ 1 3 -195.157776148496879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3458 % Double Excitation Contribution (+/-): 0.3699 % / 0.2843 % ||T1||/||T2|| : 12.3228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.699023 | | 7 7 | 1 1 | 128 | | 0.699023 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.041859 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.016655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1974 % Double Excitation Contribution (+/-): 0.1576 % / 0.6450 % ||T1||/||T2|| : 11.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.701772 | | 7 7 | 1 1 | 128 | | -0.701772 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.049687 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.022421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3205 % Double Excitation Contribution (+/-): 99.4065 % / 0.2730 % ||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 2 | 1 1 | 55 | | -0.019746 | | 3 3 | 1 1 | 70 | | -0.019746 | | 6 6 | 1 1 | 113 | | 0.034624 | | 7 7 | 1 1 | 128 | | 0.034624 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.978798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.011323 Printed all double excitations greater than 0.199679 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2843223818 7.7368055703 2 0.8755999061 23.8262854597 3 0.9234979835 25.1296584473 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.785180948580205 @@ 2 2 -195.193903424243189 @@ 2 3 -195.146005346822193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4193 % Double Excitation Contribution : 3.5807 % ||T1||/||T2|| : 5.1892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.978645 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.080384 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.038610 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.106631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196387 Printed all double excitations greater than 0.037845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0304 % Double Excitation Contribution : 99.9696 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.004659 | | 2 1 | 1 2 | 16 | | 0.008419 | | 5 6 | 1 1 | 81 | | 0.006303 | | 5 6 | 2 1 | 82 | | -0.012611 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.261973 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.454651 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.776371 | | 3 3 6 5 | 1 10 1 1 | 55 76 | 49159 | -0.204410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.003488 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1714 % Double Excitation Contribution : 12.8286 % ||T1||/||T2|| : 2.6067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.928884 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.086409 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.241130 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.151612 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.098711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.186731 Printed all double excitations greater than 0.071634 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2707499766 7.3674816392 2 0.8361993731 22.7541424165 3 0.8735416172 23.7702765686 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.798753353726738 @@ 2 2 -195.233303957303576 @@ 2 3 -195.195961713182385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9448 % Double Excitation Contribution (+/-): 0.2750 % / 0.7802 % ||T1||/||T2|| : 9.6834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.988817 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.032020 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.041483 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.046006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0755 % Double Excitation Contribution (+/-): 54.1408 % / 45.7837 % ||T1||/||T2|| : 0.0275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.013103 | | 2 1 | 1 2 | 16 | | -0.009861 | | 5 6 | 2 1 | 82 | | -0.021011 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.200097 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.481746 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.693138 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.217032 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.345283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.005496 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2462 % Double Excitation Contribution (+/-): 40.9682 % / 49.7856 % ||T1||/||T2|| : 0.3192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | -0.295260 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.528873 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.602328 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.209646 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.339147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.060815 Printed all double excitations greater than 0.190530 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2843223817 7.7368055680 2 0.8755999066 23.8262854724 3 0.9234979838 25.1296584543 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.785180948663793 @@ 3 2 -195.193903423777641 @@ 3 3 -195.146005346565573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4193 % Double Excitation Contribution : 3.5807 % ||T1||/||T2|| : 5.1892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.978645 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.038610 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.080384 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.106631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196387 Printed all double excitations greater than 0.037845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0304 % Double Excitation Contribution : 99.9696 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.004659 | | 3 1 | 1 2 | 16 | | 0.008419 | | 5 7 | 1 1 | 89 | | 0.006303 | | 5 7 | 2 1 | 90 | | -0.012611 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.454647 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.261969 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.776375 | | 7 1 2 6 | 7 16 1 1 | 23 97 | 50891 | -0.204410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.003488 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1714 % Double Excitation Contribution : 12.8286 % ||T1||/||T2|| : 2.6067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.928884 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.086409 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.151612 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.241130 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.098711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.186731 Printed all double excitations greater than 0.071634 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2707499764 7.3674816313 2 0.8361993731 22.7541424171 3 0.8735416172 23.7702765678 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.798753354014707 @@ 3 2 -195.233303957281066 @@ 3 3 -195.195961713211318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9448 % Double Excitation Contribution (+/-): 0.2750 % / 0.7802 % ||T1||/||T2|| : 9.6834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.988817 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.041483 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.046006 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.032020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0755 % Double Excitation Contribution (+/-): 54.1408 % / 45.7837 % ||T1||/||T2|| : 0.0275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.013103 | | 3 1 | 1 2 | 16 | | -0.009861 | | 5 7 | 2 1 | 90 | | -0.021011 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.217042 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.481736 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.693138 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.345294 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.200097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.005496 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2462 % Double Excitation Contribution (+/-): 40.9682 % / 49.7856 % ||T1||/||T2|| : 0.3192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | -0.295260 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.209663 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.528856 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.602328 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.339164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.060815 Printed all double excitations greater than 0.190530 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5866859091 15.9645356822 2 0.5887406538 16.0204481315 3 0.8490370204 23.1034725700 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.482817421299899 @@ 4 2 -195.480762676529963 @@ 4 3 -195.220466309988581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0208 % Double Excitation Contribution : 2.9792 % ||T1||/||T2|| : 5.7067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.694664 | | 7 6 | 1 1 | 55 | | 0.694664 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.056818 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.056818 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.056818 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.056818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4959 % Double Excitation Contribution : 3.5041 % ||T1||/||T2|| : 5.2476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.693128 | | 7 6 | 1 1 | 55 | | 0.693128 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.068247 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.057697 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.068247 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.057697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196465 Printed all double excitations greater than 0.037439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0492 % Double Excitation Contribution : 99.9508 % ||T1||/||T2|| : 0.0222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.006190 | | 3 2 | 1 1 | 17 | | -0.006190 | | 6 7 | 1 1 | 70 | | 0.014284 | | 7 6 | 1 1 | 55 | | 0.014284 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.749404 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.387409 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.387409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.004438 Printed all double excitations greater than 0.199951 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5695647203 15.4986444355 2 0.5856918540 15.9374860679 3 0.8102635671 22.0483932368 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.499938610102276 @@ 4 2 -195.483811476361865 @@ 4 3 -195.259239763224485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1974 % Double Excitation Contribution (+/-): 0.1576 % / 0.6450 % ||T1||/||T2|| : 11.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.701772 | | 7 6 | 1 1 | 55 | | 0.701772 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027518 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022169 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027518 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0426 % Double Excitation Contribution (+/-): 0.1616 % / 0.7958 % ||T1||/||T2|| : 10.1708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.701896 | | 7 6 | 1 1 | 55 | | -0.701896 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.033273 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.022228 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033273 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1428 % Double Excitation Contribution (+/-): 0.1325 % / 99.7247 % ||T1||/||T2|| : 0.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.026477 | | 7 6 | 1 1 | 55 | | -0.026477 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.761394 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.382663 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.382663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.007557 Printed all double excitations greater than 0.199857 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. 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 0.2822523447 7.6804769949 2 0.3048572242 8.2955870559 3 0.9725131329 26.4634285074 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.787250985697824 @@ 5 2 -195.764646106200473 @@ 5 3 -195.096990197508092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8229 % Double Excitation Contribution : 3.1771 % ||T1||/||T2|| : 5.5204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.694239 | | 3 7 | 1 1 | 129 | | -0.694238 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.041473 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.077728 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.041473 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.077728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5670 % Double Excitation Contribution : 3.4330 % ||T1||/||T2|| : 5.3037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.693599 | | 3 7 | 1 1 | 129 | | 0.693599 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.055053 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.076466 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.055053 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.076466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196537 Printed all double excitations greater than 0.037057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5584 % Double Excitation Contribution : 99.4416 % ||T1||/||T2|| : 0.0749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | -0.059742 | | 5 1 | 1 2 | 29 | | -0.041734 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.593746 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.311750 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.593834 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.311797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.014945 Printed all double excitations greater than 0.199441 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2532609026 6.8915797272 2 0.2729401553 7.4270794327 3 0.9351403116 25.4464623099 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.816242427721022 @@ 5 2 -195.796563175047140 @@ 5 3 -195.134363018739862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1785 % Double Excitation Contribution (+/-): 0.2490 % / 0.5725 % ||T1||/||T2|| : 10.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.700308 | | 3 7 | 1 1 | 129 | | 0.700308 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023407 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.021188 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027764 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.021188 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.027764 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.023407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1065 % Double Excitation Contribution (+/-): 0.2013 % / 0.6922 % ||T1||/||T2|| : 10.5317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.701775 | | 3 7 | 1 1 | 129 | | -0.701775 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.029198 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027818 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.029198 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0701 % Double Excitation Contribution (+/-): 0.0531 % / 98.8768 % ||T1||/||T2|| : 0.1040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | -0.083753 | | 1 5 | 2 1 | 88 | | -0.026488 | | 5 1 | 1 2 | 29 | | 0.052942 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.669545 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.669980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.020689 Printed all double excitations greater than 0.198927 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2848000177 7.7498027054 2 0.4244839073 11.5507946912 3 0.9497352549 25.8436109185 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.784703312637191 @@ 6 2 -195.645019423111279 @@ 6 3 -195.119768075478504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8888 % Double Excitation Contribution : 3.1112 % ||T1||/||T2|| : 5.5805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.962413 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.089131 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.064841 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.035574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.035277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6155 % Double Excitation Contribution : 3.3845 % ||T1||/||T2|| : 5.3429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.960271 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.095118 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.072541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196586 Printed all double excitations greater than 0.036794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0554 % Double Excitation Contribution : 64.9446 % ||T1||/||T2|| : 0.7347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | 0.418378 | | 4 7 | 1 1 | 109 | | 0.418371 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.378083 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.378075 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.378085 | | 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.378111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.118415 Printed all double excitations greater than 0.161176 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2663633885 7.2481165051 2 0.4207029543 11.4479097279 3 0.9087900680 24.7294357056 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.803139941823787 @@ 6 2 -195.648800376060507 @@ 6 3 -195.160713262400236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1114 % Double Excitation Contribution (+/-): 0.2259 % / 0.6628 % ||T1||/||T2|| : 10.5608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.976285 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.039717 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.025535 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9577 % Double Excitation Contribution (+/-): 0.2665 % / 0.7758 % ||T1||/||T2|| : 9.7440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.975332 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.043956 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.029580 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.037320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6325 % Double Excitation Contribution (+/-): 8.0860 % / 90.2815 % ||T1||/||T2|| : 0.1288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | -0.087680 | | 4 7 | 1 1 | 109 | | 0.087680 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.381703 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.306129 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.272362 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.751553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.025554 Printed all double excitations greater than 0.198361 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2848000177 7.7498027048 2 0.4244839072 11.5507946905 3 0.9497352552 25.8436109259 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.784703312659474 @@ 7 2 -195.645019423137143 @@ 7 3 -195.119768075205684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8888 % Double Excitation Contribution : 3.1112 % ||T1||/||T2|| : 5.5805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.962413 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.035574 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.089131 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.064841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.035277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6155 % Double Excitation Contribution : 3.3845 % ||T1||/||T2|| : 5.3429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.960271 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.072541 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.095118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196586 Printed all double excitations greater than 0.036794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0554 % Double Excitation Contribution : 64.9446 % ||T1||/||T2|| : 0.7347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | -0.418376 | | 4 6 | 1 1 | 82 | | 0.418374 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.378090 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.378077 | | 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | -0.378091 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.378096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.118415 Printed all double excitations greater than 0.161176 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2663633881 7.2481164924 2 0.4207029526 11.4479096814 3 0.9087900674 24.7294356903 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.803139942291523 @@ 7 2 -195.648800377769334 @@ 7 3 -195.160713262964435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1114 % Double Excitation Contribution (+/-): 0.2259 % / 0.6628 % ||T1||/||T2|| : 10.5608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.976285 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.025535 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.039717 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9577 % Double Excitation Contribution (+/-): 0.2665 % / 0.7758 % ||T1||/||T2|| : 9.7440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.975332 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.029580 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.037320 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.043956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6325 % Double Excitation Contribution (+/-): 8.0864 % / 90.2812 % ||T1||/||T2|| : 0.1288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | -0.087736 | | 4 6 | 1 1 | 82 | | -0.087624 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.272368 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.306101 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.381667 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.751583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.025554 Printed all double excitations greater than 0.198361 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2822522737 7.6804750632 2 0.2878104759 7.8317214395 3 0.9483448525 25.8057761458 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.787251056687296 @@ 8 2 -195.781692854459891 @@ 8 3 -195.121158477833461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8229 % Double Excitation Contribution : 3.1771 % ||T1||/||T2|| : 5.5204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694239 | | 3 6 | 1 1 | 55 | | 0.694239 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.064587 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.054614 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.064587 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.054614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0001 % Double Excitation Contribution : 2.9999 % ||T1||/||T2|| : 5.6864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694802 | | 3 6 | 1 1 | 55 | | -0.694802 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.064772 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.051507 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.064772 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.051507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0051 % Double Excitation Contribution : 99.9949 % ||T1||/||T2|| : 0.0072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.002659 | | 2 7 | 3 1 | 72 | | -0.003475 | | 3 6 | 1 1 | 55 | | 0.002659 | | 3 6 | 3 1 | 57 | | -0.003474 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.597379 | | 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.313944 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.597419 | | 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.313938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199995 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2729401553 7.4270794313 2 0.2895260328 7.8784041175 3 0.8957037649 24.3733392850 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.796563175097020 @@ 8 2 -195.779977297559640 @@ 8 3 -195.173799565466027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1065 % Double Excitation Contribution (+/-): 0.2013 % / 0.6922 % ||T1||/||T2|| : 10.5317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.701775 | | 3 6 | 1 1 | 55 | | 0.701775 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030389 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.026627 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.030389 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.026627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0403 % Double Excitation Contribution (+/-): 0.2167 % / 0.7430 % ||T1||/||T2|| : 10.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.702130 | | 3 6 | 1 1 | 55 | | 0.702130 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030235 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.027916 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030235 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.027916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0228 % Double Excitation Contribution (+/-): 94.8923 % / 5.0849 % ||T1||/||T2|| : 0.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.010460 | | 3 6 | 1 1 | 55 | | 0.010460 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.935706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.003019 Printed all double excitations greater than 0.199977 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -196.0695033303657056 Iter. 1: Coupled cluster CC3 energy : -196.0819188588680788 Iter. 2: Coupled cluster CC3 energy : -196.0815836646483206 Iter. 3: Coupled cluster CC3 energy : -196.0817363112299461 Iter. 4: Coupled cluster CC3 energy : -196.0817861166671037 Iter. 5: Coupled cluster CC3 energy : -196.0817710430959835 Iter. 6: Coupled cluster CC3 energy : -196.0817712474087955 Iter. 7: Coupled cluster CC3 energy : -196.0817714683100519 Iter. 8: Coupled cluster CC3 energy : -196.0817713917593608 Iter. 9: Coupled cluster CC3 energy : -196.0817714009805002 CC3 energy converged to within 0.10D-07 is -196.081771400981 Final 2-norm of the CC vector function: 3.13609368D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.5373604893 Total RSTAR energy: -196.0695033304 Total CC3 energy: -196.0817714010 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.849036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5862102622 15.9515926719 2 0.6076811212 16.5358444672 3 0.6277151682 17.0809986172 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.495561138803907 @@ 1 2 -195.474090279738817 @@ 1 3 -195.454056232749480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2332 % Double Excitation Contribution : 7.7668 % ||T1||/||T2|| : 3.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.677530 | | 7 7 | 1 1 | 128 | | -0.677530 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.070571 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.070571 | | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.116098 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.116098 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.074674 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.074674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192076 Printed all double excitations greater than 0.055738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6591 % Double Excitation Contribution : 87.3409 % ||T1||/||T2|| : 0.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.251213 | | 7 7 | 1 1 | 128 | | -0.251213 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.264237 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.264237 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.499460 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.218845 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.499460 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.218845 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.207801 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.207801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.071159 Printed all double excitations greater than 0.186913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0373 % Double Excitation Contribution : 99.9627 % ||T1||/||T2|| : 0.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.011007 | | 2 2 | 1 1 | 55 | | 0.004924 | | 3 3 | 1 1 | 70 | | 0.004924 | | 6 6 | 1 1 | 113 | | 0.009674 | | 7 7 | 1 1 | 128 | | 0.009674 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.337062 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.337062 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.282124 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.282124 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.702773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.003865 Printed all double excitations greater than 0.199963 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= 0.627715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587103 15.975890 2 0.623543 16.967468 3 0.644896 17.548508 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= 0.644896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587063 15.974800 2 0.622392 16.936148 3 0.643692 17.515740 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= 0.643692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587064 15.974831 2 0.622469 16.938235 3 0.643773 17.517961 Converged root to diff. -0.000082 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.437998142364336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1094 % Double Excitation Contribution : 4.8906 % ||T1||/||T2|| : 4.4099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.688044 | | 7 7 | 1 1 | 128 | | -0.688044 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.071768 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.071768 | | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.086649 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.086649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195048 Printed all double excitations greater than 0.044229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4125 % Double Excitation Contribution : 95.5875 % ||T1||/||T2|| : 0.2149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.148343 | | 7 7 | 1 1 | 128 | | -0.148343 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.286688 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.286688 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.515736 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.234140 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.515736 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.234140 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.215774 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.215774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.042012 Printed all double excitations greater than 0.195538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1549 % Double Excitation Contribution : 99.8451 % ||T1||/||T2|| : 0.0394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.014477 | | 6 6 | 1 1 | 113 | | 0.025096 | | 7 7 | 1 1 | 128 | | 0.025095 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.349841 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.349841 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.306639 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.306639 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.663316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.007872 Printed all double excitations greater than 0.199845 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= 0.622469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587114 15.976187 2 0.623892 16.976966 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= 0.623892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587113 15.976157 2 0.623803 16.974535 Converged root to diff. 0.000089 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -195.457968710617621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2214 % Double Excitation Contribution : 4.7786 % ||T1||/||T2|| : 4.4639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.688450 | | 7 7 | 1 1 | 128 | | -0.688450 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.071760 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.071760 | | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.085057 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.085057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195163 Printed all double excitations greater than 0.043720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0925 % Double Excitation Contribution : 95.9075 % ||T1||/||T2|| : 0.2066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.142863 | | 7 7 | 1 1 | 128 | | -0.142863 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.287584 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.287584 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.516227 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.234910 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.516227 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.234910 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.215946 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.215946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.040460 Printed all double excitations greater than 0.195865 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587186 15.978153 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -195.494585082416251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3986 % Double Excitation Contribution : 4.6014 % ||T1||/||T2|| : 4.5533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.689094 | | 7 7 | 1 1 | 128 | | -0.689094 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.071793 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.071793 | | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.082329 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.082329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195344 Printed all double excitations greater than 0.042902 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.911727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5494706616 14.9518572858 2 0.5699020608 15.5078239393 3 0.6310031272 17.1704685322 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.532300739346567 @@ 1 2 -195.511869340150980 @@ 1 3 -195.450768273772013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6299 % Double Excitation Contribution (+/-): 1.0472 % / 0.3229 % ||T1||/||T2|| : 8.4844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.696517 | | 7 7 | 1 1 | 128 | | 0.696517 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.051859 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.075504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2850 % Double Excitation Contribution (+/-): 0.1926 % / 1.5224 % ||T1||/||T2|| : 7.5702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.698449 | | 7 7 | 1 1 | 128 | | -0.698449 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.059936 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.080357 | | 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.033267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198278 Printed all double excitations greater than 0.026192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7361 % Double Excitation Contribution (+/-): 92.0876 % / 0.1763 % ||T1||/||T2|| : 0.2896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.195509 | | 7 7 | 1 1 | 128 | | 0.195509 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.948958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.055628 Printed all double excitations greater than 0.192108 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= 0.631003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549485 14.952238 2 0.570150 15.514558 3 0.657380 17.888218 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= 0.657380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549492 14.952435 2 0.570138 15.514234 3 0.655171 17.828100 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= 0.655171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549489 14.952355 2 0.570134 15.514122 3 0.655358 17.833185 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= 0.655358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549489 14.952361 2 0.570134 15.514131 3 0.655342 17.832755 Converged root to diff. 0.000016 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.426429680605395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8799 % Double Excitation Contribution (+/-): 0.7987 % / 0.3215 % ||T1||/||T2|| : 9.3955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.697406 | | 7 7 | 1 1 | 128 | | 0.697406 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.051246 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.057742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5674 % Double Excitation Contribution (+/-): 0.1900 % / 1.2425 % ||T1||/||T2|| : 8.2949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.699466 | | 7 7 | 1 1 | 128 | | -0.699466 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.059506 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.065337 | | 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.024902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3594 % Double Excitation Contribution (+/-): 95.4633 % / 0.1773 % ||T1||/||T2|| : 0.2135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.146784 | | 7 7 | 1 1 | 128 | | 0.146784 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.965673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.041759 Printed all double excitations greater than 0.195592 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= 0.570134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549468 14.951775 2 0.570163 15.514931 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -195.511608155801639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9246 % Double Excitation Contribution (+/-): 0.7546 % / 0.3208 % ||T1||/||T2|| : 9.5912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.697564 | | 7 7 | 1 1 | 128 | | 0.697564 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.051022 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.054126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6232 % Double Excitation Contribution (+/-): 0.1892 % / 1.1876 % ||T1||/||T2|| : 8.4635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.699668 | | 7 7 | 1 1 | 128 | | -0.699668 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.059318 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.061850 | | 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.023524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023468 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549452 14.951363 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -195.532318912655427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9338 % Double Excitation Contribution (+/-): 0.7454 % / 0.3207 % ||T1||/||T2|| : 9.6330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.697598 | | 7 7 | 1 1 | 128 | | 0.697598 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.050964 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.053351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020651 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.923498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858187565 7.7775239967 2 0.5965114087 16.2319011274 3 0.7307495738 19.8847074141 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.795952644512397 @@ 2 2 -195.485259992293550 @@ 2 3 -195.351021827176311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3192 % Double Excitation Contribution : 5.6808 % ||T1||/||T2|| : 4.0747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.967778 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.114352 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.141661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194236 Printed all double excitations greater than 0.047669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0859 % Double Excitation Contribution : 99.9141 % ||T1||/||T2|| : 0.0293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.026378 | | 5 6 | 2 1 | 82 | | -0.010754 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.579395 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.749686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.005861 Printed all double excitations greater than 0.199914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0450 % Double Excitation Contribution : 98.9550 % ||T1||/||T2|| : 0.1028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.032486 | | 5 6 | 2 1 | 82 | | -0.093586 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.658160 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.485646 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.419644 | | 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | -0.247050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.020445 Printed all double excitations greater than 0.198952 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= 0.730750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285361 7.765073 2 0.615330 16.743974 3 0.746750 20.320101 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= 0.746750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285397 7.766039 2 0.613896 16.704968 3 0.745527 20.286826 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= 0.745527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285393 7.765932 2 0.614006 16.707954 3 0.745621 20.289392 Converged root to diff. -0.000094 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -195.336149939481089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5235 % Double Excitation Contribution : 5.4765 % ||T1||/||T2|| : 4.1545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.968834 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.111081 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.138611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.194446 Printed all double excitations greater than 0.046804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0713 % Double Excitation Contribution : 99.9287 % ||T1||/||T2|| : 0.0267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.023421 | | 5 6 | 2 1 | 82 | | -0.010852 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.569468 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.752762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.005340 Printed all double excitations greater than 0.199929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1892 % Double Excitation Contribution : 98.8108 % ||T1||/||T2|| : 0.1097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.030874 | | 5 6 | 2 1 | 82 | | -0.101205 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.664369 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.485890 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.413659 | | 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | -0.235100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.021810 Printed all double excitations greater than 0.198807 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= 0.614006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285127 7.758698 2 0.625197 17.012466 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= 0.625197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285150 7.759322 2 0.624294 16.987907 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= 0.624294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285147 7.759249 2 0.624366 16.989859 Converged root to diff. -0.000072 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.457405556834686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6398 % Double Excitation Contribution : 5.3602 % ||T1||/||T2|| : 4.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.969435 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.109200 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.136831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.194566 Printed all double excitations greater than 0.046304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0643 % Double Excitation Contribution : 99.9357 % ||T1||/||T2|| : 0.0254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.021853 | | 5 6 | 2 1 | 82 | | -0.010899 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.563661 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.754473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.005070 Printed all double excitations greater than 0.199936 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284601 7.744388 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284600 7.744353 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -195.797171660587480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8943 % Double Excitation Contribution : 5.1057 % ||T1||/||T2|| : 4.3112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.970752 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.105037 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.132837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194827 Printed all double excitations greater than 0.045192 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.873542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2735992450 7.4450141759 2 0.5821109184 15.8400438536 3 0.6207657895 16.8918964012 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.808172155956385 @@ 2 2 -195.499660482572182 @@ 2 3 -195.461005611528293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2952 % Double Excitation Contribution (+/-): 0.4581 % / 1.2467 % ||T1||/||T2|| : 7.5933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.985449 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.047309 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.058053 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.062383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0779 % Double Excitation Contribution (+/-): 86.7317 % / 13.1904 % ||T1||/||T2|| : 0.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.023744 | | 5 6 | 2 1 | 82 | | -0.013660 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.226345 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.245608 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.892639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.005582 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3055 % Double Excitation Contribution (+/-): 12.9942 % / 86.7004 % ||T1||/||T2|| : 0.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.026489 | | 5 6 | 1 1 | 81 | | 0.037672 | | 5 6 | 2 1 | 82 | | -0.028454 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.617321 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.345758 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.338525 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.498659 | | 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | -0.219863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.011054 Printed all double excitations greater than 0.199694 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= 0.620766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272912 7.426322 2 0.603071 16.410406 3 0.640768 17.436176 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= 0.640768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272959 7.427598 2 0.601580 16.369814 3 0.639335 17.397187 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= 0.639335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272950 7.427358 2 0.601687 16.372742 3 0.639438 17.399995 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= 0.639438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272951 7.427375 2 0.601679 16.372531 3 0.639431 17.399793 Converged root to diff. 0.000007 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -195.442340762663434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3764 % Double Excitation Contribution (+/-): 0.4337 % / 1.1899 % ||T1||/||T2|| : 7.7839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.985866 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.045373 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.056151 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.060528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0634 % Double Excitation Contribution (+/-): 84.0173 % / 15.9193 % ||T1||/||T2|| : 0.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.020253 | | 5 6 | 2 1 | 82 | | -0.013846 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.227764 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.270509 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.876597 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.205709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.005036 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3102 % Double Excitation Contribution (+/-): 15.7041 % / 83.9857 % ||T1||/||T2|| : 0.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.027205 | | 5 6 | 1 1 | 81 | | 0.035310 | | 5 6 | 2 1 | 82 | | -0.031353 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.611755 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.379195 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.326548 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.491599 | | 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | -0.206393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.011140 Printed all double excitations greater than 0.199690 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= 0.601679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272863 7.424968 2 0.604472 16.448511 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= 0.604472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272879 7.425423 2 0.604268 16.442974 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= 0.604268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272878 7.425389 2 0.604283 16.443378 Converged root to diff. -0.000015 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.477488377494637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3876 % Double Excitation Contribution (+/-): 0.4304 % / 1.1820 % ||T1||/||T2|| : 7.8115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.985924 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.045100 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.055874 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.060266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0618 % Double Excitation Contribution (+/-): 83.6195 % / 16.3187 % ||T1||/||T2|| : 0.0249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.019814 | | 5 6 | 2 1 | 82 | | -0.013868 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.227841 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.274034 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.874262 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.208346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.004971 Printed all double excitations greater than 0.199938 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272211 7.407248 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272208 7.407164 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -195.809563121234589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4672 % Double Excitation Contribution (+/-): 0.4070 % / 1.1258 % ||T1||/||T2|| : 8.0150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.986333 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.043169 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.053935 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.058369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024761 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.923498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858187565 7.7775239966 2 0.5965114087 16.2319011267 3 0.7307495738 19.8847074134 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.795952644514301 @@ 3 2 -195.485259992320380 @@ 3 3 -195.351021827201521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3192 % Double Excitation Contribution : 5.6808 % ||T1||/||T2|| : 4.0747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.967778 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.114352 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.141661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194236 Printed all double excitations greater than 0.047669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0859 % Double Excitation Contribution : 99.9141 % ||T1||/||T2|| : 0.0293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.026378 | | 5 7 | 2 1 | 90 | | -0.010754 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.579395 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.749686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.005861 Printed all double excitations greater than 0.199914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0450 % Double Excitation Contribution : 98.9550 % ||T1||/||T2|| : 0.1028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.032486 | | 5 7 | 2 1 | 90 | | -0.093586 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.485658 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.658149 | | 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | -0.247039 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.419656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.020445 Printed all double excitations greater than 0.198952 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= 0.730750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285361 7.765073 2 0.615330 16.743974 3 0.746750 20.320101 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= 0.746750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285397 7.766039 2 0.613896 16.704968 3 0.745527 20.286826 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= 0.745527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285393 7.765932 2 0.614006 16.707954 3 0.745621 20.289392 Converged root to diff. -0.000094 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -195.336149939481146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5235 % Double Excitation Contribution : 5.4765 % ||T1||/||T2|| : 4.1545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.968834 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.111081 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.138611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.194446 Printed all double excitations greater than 0.046804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0713 % Double Excitation Contribution : 99.9287 % ||T1||/||T2|| : 0.0267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.023421 | | 5 7 | 2 1 | 90 | | -0.010852 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.569468 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.752762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.005340 Printed all double excitations greater than 0.199929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1892 % Double Excitation Contribution : 98.8108 % ||T1||/||T2|| : 0.1097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.030874 | | 5 7 | 2 1 | 90 | | -0.101205 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.485901 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.664357 | | 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | -0.235089 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.413670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.021810 Printed all double excitations greater than 0.198807 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= 0.614006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285127 7.758698 2 0.625197 17.012466 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= 0.625197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285150 7.759322 2 0.624294 16.987907 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= 0.624294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285147 7.759249 2 0.624366 16.989859 Converged root to diff. -0.000072 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.457405556834090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6398 % Double Excitation Contribution : 5.3602 % ||T1||/||T2|| : 4.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.969435 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.109200 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.136831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.194566 Printed all double excitations greater than 0.046304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0643 % Double Excitation Contribution : 99.9357 % ||T1||/||T2|| : 0.0254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.021853 | | 5 7 | 2 1 | 90 | | -0.010899 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.563661 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.754473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.005070 Printed all double excitations greater than 0.199936 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284601 7.744388 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284600 7.744353 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -195.797171660587537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8943 % Double Excitation Contribution : 5.1057 % ||T1||/||T2|| : 4.3112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.970752 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.105037 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.132837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194827 Printed all double excitations greater than 0.045192 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.873542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2735992450 7.4450141758 2 0.5821109184 15.8400438537 3 0.6207657894 16.8918964008 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.808172155959625 @@ 3 2 -195.499660482569197 @@ 3 3 -195.461005611541026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2952 % Double Excitation Contribution (+/-): 0.4581 % / 1.2467 % ||T1||/||T2|| : 7.5933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.985449 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.058053 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.062383 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.047309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0779 % Double Excitation Contribution (+/-): 86.7317 % / 13.1904 % ||T1||/||T2|| : 0.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.023744 | | 5 7 | 2 1 | 90 | | -0.013660 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.245607 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.892639 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.226345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.005582 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3055 % Double Excitation Contribution (+/-): 12.9942 % / 86.7004 % ||T1||/||T2|| : 0.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.026489 | | 5 7 | 1 1 | 89 | | 0.037672 | | 5 7 | 2 1 | 90 | | -0.028454 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.338548 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.617298 | | 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | -0.219839 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.345758 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.498683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.011054 Printed all double excitations greater than 0.199694 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= 0.620766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272912 7.426322 2 0.603071 16.410406 3 0.640768 17.436176 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= 0.640768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272959 7.427598 2 0.601580 16.369814 3 0.639335 17.397187 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= 0.639335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272950 7.427358 2 0.601687 16.372742 3 0.639438 17.399995 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= 0.639438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272951 7.427375 2 0.601679 16.372531 3 0.639431 17.399793 Converged root to diff. 0.000007 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -195.442340762669886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3764 % Double Excitation Contribution (+/-): 0.4337 % / 1.1899 % ||T1||/||T2|| : 7.7839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.985866 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.056151 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.060528 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.045373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0634 % Double Excitation Contribution (+/-): 84.0173 % / 15.9193 % ||T1||/||T2|| : 0.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.020253 | | 5 7 | 2 1 | 90 | | -0.013846 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.270508 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.876597 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.205710 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.227764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.005036 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3102 % Double Excitation Contribution (+/-): 15.7041 % / 83.9857 % ||T1||/||T2|| : 0.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.027205 | | 5 7 | 1 1 | 89 | | 0.035310 | | 5 7 | 2 1 | 90 | | -0.031353 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.326575 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.611728 | | 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | -0.206366 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.379195 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.491626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.011140 Printed all double excitations greater than 0.199690 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= 0.601679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272863 7.424968 2 0.604472 16.448511 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= 0.604472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272879 7.425423 2 0.604268 16.442974 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= 0.604268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272878 7.425389 2 0.604283 16.443378 Converged root to diff. -0.000015 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.477488377495433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3876 % Double Excitation Contribution (+/-): 0.4304 % / 1.1820 % ||T1||/||T2|| : 7.8115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.985924 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.055874 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.060266 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.045100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0618 % Double Excitation Contribution (+/-): 83.6195 % / 16.3187 % ||T1||/||T2|| : 0.0249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.019814 | | 5 7 | 2 1 | 90 | | -0.013868 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.274034 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.874262 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.208346 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.227841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.004971 Printed all double excitations greater than 0.199938 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272211 7.407248 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272208 7.407164 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -195.809563121234447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4672 % Double Excitation Contribution (+/-): 0.4070 % / 1.1258 % ||T1||/||T2|| : 8.0150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.986333 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.053935 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.058369 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.043169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024761 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.849037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5862111639 15.9516172086 2 0.5864889617 15.9591764709 3 0.6076810960 16.5358437795 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.495560237096896 @@ 4 2 -195.495282439311524 @@ 4 3 -195.474090305012993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3953 % Double Excitation Contribution : 12.6047 % ||T1||/||T2|| : 2.6332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.659522 | | 7 6 | 1 1 | 55 | | 0.659522 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.072588 | | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.075696 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.075696 | | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.145356 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.071504 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.154521 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.154521 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.071504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.186971 Printed all double excitations greater than 0.071006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5483 % Double Excitation Contribution : 5.4517 % ||T1||/||T2|| : 4.1645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.685674 | | 7 6 | 1 1 | 55 | | 0.685674 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.067335 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.067335 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.067335 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.067335 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.071186 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.071186 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.071186 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.071186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.194472 Printed all double excitations greater than 0.046698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2838 % Double Excitation Contribution : 92.7162 % ||T1||/||T2|| : 0.2803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.190555 | | 7 6 | 1 1 | 55 | | 0.190555 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.757727 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.358063 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.358063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.053977 Printed all double excitations greater than 0.192578 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= 0.607681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586597 15.962119 2 0.587146 15.977046 3 0.624868 17.003511 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= 0.624868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586593 15.962010 2 0.587109 15.976060 3 0.623733 16.972629 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= 0.623733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586593 15.962011 2 0.587112 15.976121 3 0.623808 16.974680 Converged root to diff. -0.000075 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.457963376484059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0232 % Double Excitation Contribution : 4.9768 % ||T1||/||T2|| : 4.3696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.687404 | | 7 6 | 1 1 | 55 | | 0.687404 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.066902 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.066902 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.066902 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.066902 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.062940 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.062940 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.062940 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.062940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.194960 Printed all double excitations greater than 0.044618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4638 % Double Excitation Contribution : 7.5362 % ||T1||/||T2|| : 3.5027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.678409 | | 7 6 | 1 1 | 55 | | 0.678409 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.055878 | | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.077400 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.064082 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.077400 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.064082 | | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.056751 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.060980 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.106592 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.106592 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.060980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.192316 Printed all double excitations greater than 0.054904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2670 % Double Excitation Contribution : 97.7330 % ||T1||/||T2|| : 0.1523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.106328 | | 7 6 | 1 1 | 55 | | 0.106328 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.768481 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.374920 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.374920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.030113 Printed all double excitations greater than 0.197720 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= 0.587112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586601 15.962228 2 0.587187 15.978158 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -195.494584873379921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0826 % Double Excitation Contribution : 4.9174 % ||T1||/||T2|| : 4.3973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.687620 | | 7 6 | 1 1 | 55 | | 0.687620 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.066802 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.066802 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.066802 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.066802 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.061887 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.061887 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.061887 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.061887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.195021 Printed all double excitations greater than 0.044350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7725 % Double Excitation Contribution : 7.2275 % ||T1||/||T2|| : 3.5827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.679543 | | 7 6 | 1 1 | 55 | | 0.679543 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.054335 | | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.077419 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.064194 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.077419 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.064194 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.059846 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.102515 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.102515 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.059846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192637 Printed all double excitations greater than 0.053768 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.586601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586601 15.962228 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -195.495170285153961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0826 % Double Excitation Contribution : 4.9174 % ||T1||/||T2|| : 4.3973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.687620 | | 7 6 | 1 1 | 55 | | 0.687620 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.066802 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.066802 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.066802 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.066802 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.061887 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.061887 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.061887 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.061887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.195021 Printed all double excitations greater than 0.044350 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.810264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5605206533 15.2525428549 2 0.5700370720 15.5114977808 3 0.5859644792 15.9449045760 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.521250747666471 @@ 4 2 -195.511734328955299 @@ 4 3 -195.495806921813738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5898 % Double Excitation Contribution (+/-): 0.0864 % / 87.3238 % ||T1||/||T2|| : 0.3795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.249981 | | 7 6 | 1 1 | 55 | | 0.249981 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.711908 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.371859 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.371859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.070964 Printed all double excitations greater than 0.186987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4276 % Double Excitation Contribution (+/-): 0.1915 % / 1.3810 % ||T1||/||T2|| : 7.9117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.698962 | | 7 6 | 1 1 | 55 | | 0.698962 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.033902 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.025907 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033902 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025907 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.051146 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.051146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4617 % Double Excitation Contribution (+/-): 0.1974 % / 2.3409 % ||T1||/||T2|| : 6.1965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.696240 | | 7 6 | 1 1 | 55 | | -0.696240 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.039604 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.039604 | | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.112115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197445 Printed all double excitations greater than 0.031864 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= 0.585964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570163 15.514917 2 0.576421 15.685209 3 0.587674 15.991420 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= 0.587674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570166 15.515003 2 0.576326 15.682633 3 0.587651 15.990790 Converged root to diff. 0.000023 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.494120679097222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6143 % Double Excitation Contribution (+/-): 0.1894 % / 1.1963 % ||T1||/||T2|| : 8.4359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.699635 | | 7 6 | 1 1 | 55 | | 0.699635 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.033450 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.025890 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033450 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025890 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.043035 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.043035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5099 % Double Excitation Contribution (+/-): 0.1355 % / 49.3546 % ||T1||/||T2|| : 1.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.501034 | | 7 6 | 1 1 | 55 | | 0.501034 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.516829 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.290391 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.290391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.142141 Printed all double excitations greater than 0.140698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1603 % Double Excitation Contribution (+/-): 0.1895 % / 7.6503 % ||T1||/||T2|| : 3.4286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.677082 | | 7 6 | 1 1 | 55 | | -0.677082 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.229661 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.068630 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.068630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.192000 Printed all double excitations greater than 0.055999 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= 0.576326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570145 15.514438 2 0.576949 15.699579 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= 0.576949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570146 15.514469 2 0.576930 15.699053 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -195.504841804861570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6143 % Double Excitation Contribution (+/-): 0.1894 % / 1.1963 % ||T1||/||T2|| : 8.4359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.699635 | | 7 6 | 1 1 | 55 | | 0.699635 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.033450 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.025890 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033450 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025890 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.043035 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.043035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.0085 % Double Excitation Contribution (+/-): 0.1397 % / 45.8518 % ||T1||/||T2|| : 1.0837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.518109 | | 7 6 | 1 1 | 55 | | 0.518109 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.495915 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.281085 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.281085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.146981 Printed all double excitations greater than 0.135634 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.570146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570167 15.515024 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -195.511604756934872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6233 % Double Excitation Contribution (+/-): 0.1893 % / 1.1874 % ||T1||/||T2|| : 8.4640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.699668 | | 7 6 | 1 1 | 55 | | 0.699668 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.033417 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.025875 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033417 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025875 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.042639 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.042639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023466 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.972513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2848714426 7.7517462758 2 0.3068913460 8.3509383270 3 0.6658303719 18.1181660696 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.796899958350878 @@ 5 2 -195.774880054968378 @@ 5 3 -195.415941029038692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3527 % Double Excitation Contribution : 4.6473 % ||T1||/||T2|| : 4.5297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.688918 | | 3 7 | 1 1 | 129 | | -0.688919 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.058686 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.099775 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.058686 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.099775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7673 % Double Excitation Contribution : 5.2327 % ||T1||/||T2|| : 4.2556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.687122 | | 3 7 | 1 1 | 129 | | 0.687122 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.078421 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.100211 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.078421 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.100211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.194697 Printed all double excitations greater than 0.045750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0353 % Double Excitation Contribution : 99.9647 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.012699 | | 3 7 | 1 1 | 129 | | -0.012699 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.612876 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.310047 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.612876 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.310047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.003757 Printed all double excitations greater than 0.199965 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= 0.665830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284095 7.730618 2 0.305969 8.325847 3 0.695220 18.917889 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= 0.695220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284160 7.732379 2 0.306044 8.327869 3 0.692751 18.850716 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= 0.692751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284153 7.732201 2 0.306035 8.327645 3 0.692961 18.856425 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= 0.692961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284154 7.732216 2 0.306036 8.327664 3 0.692943 18.855940 Converged root to diff. 0.000018 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.388828333126440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5408 % Double Excitation Contribution : 4.4592 % ||T1||/||T2|| : 4.6288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.689598 | | 3 7 | 1 1 | 129 | | -0.689598 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.056245 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.097197 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.056245 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.097197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0193 % Double Excitation Contribution : 4.9807 % ||T1||/||T2|| : 4.3678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.688030 | | 3 7 | 1 1 | 129 | | 0.688030 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.075034 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.097171 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.075034 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.097171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0260 % Double Excitation Contribution : 99.9740 % ||T1||/||T2|| : 0.0161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.010744 | | 2 6 | 3 1 | 116 | | -0.003476 | | 3 7 | 1 1 | 129 | | -0.010744 | | 3 7 | 3 1 | 131 | | 0.003476 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.610512 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.311922 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.610512 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.311922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.003227 Printed all double excitations greater than 0.199974 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= 0.306036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283455 7.713195 2 0.305238 8.305954 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= 0.305238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283453 7.713152 2 0.305236 8.305902 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -195.776535107235190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7285 % Double Excitation Contribution : 4.2715 % ||T1||/||T2|| : 4.7341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.690277 | | 3 7 | 1 1 | 129 | | -0.690277 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.053843 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.094520 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.053843 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.094520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.195682 Printed all double excitations greater than 0.041335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2639 % Double Excitation Contribution : 4.7361 % ||T1||/||T2|| : 4.4849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.688911 | | 3 7 | 1 1 | 129 | | 0.688911 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.071733 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.094104 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.071733 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.094104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.195206 Printed all double excitations greater than 0.043525 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283420 7.712242 Converged root to diff. 0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -195.798351722968448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7374 % Double Excitation Contribution : 4.2626 % ||T1||/||T2|| : 4.7392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.690309 | | 3 7 | 1 1 | 129 | | -0.690309 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.053736 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.094394 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.053736 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.094394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195691 Printed all double excitations greater than 0.041292 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.935140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2579311165 7.0186627096 2 0.2767332552 7.5302949312 3 0.6332684688 17.2321116117 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.823840284523726 @@ 5 2 -195.805038145771192 @@ 5 3 -195.448502932214240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7858 % Double Excitation Contribution (+/-): 0.3865 % / 0.8277 % ||T1||/||T2|| : 9.0197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.698909 | | 3 7 | 1 1 | 129 | | 0.698909 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.033215 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.029296 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.036410 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.029296 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.036409 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.033215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6765 % Double Excitation Contribution (+/-): 0.2951 % / 1.0284 % ||T1||/||T2|| : 8.6346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.700215 | | 3 7 | 1 1 | 129 | | -0.700215 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.025001 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.040049 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.036706 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.040049 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.036706 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.025001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0315 % Double Excitation Contribution (+/-): 0.0328 % / 99.9356 % ||T1||/||T2|| : 0.0178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.012332 | | 3 7 | 1 1 | 129 | | -0.012332 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.687786 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.687786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.003552 Printed all double excitations greater than 0.199968 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= 0.633268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256951 6.991984 2 0.275847 7.506190 3 0.661383 17.997157 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= 0.661383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257033 6.994211 2 0.275921 7.508198 3 0.659083 17.934561 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= 0.659083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257021 6.993902 2 0.275910 7.507893 3 0.659273 17.939740 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= 0.659273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257022 6.993928 2 0.275911 7.507918 3 0.659258 17.939312 Converged root to diff. 0.000016 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.422513794597705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8372 % Double Excitation Contribution (+/-): 0.3674 % / 0.7954 % ||T1||/||T2|| : 9.2195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699092 | | 3 7 | 1 1 | 129 | | 0.699092 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.031890 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.028203 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.035349 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.028203 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.035349 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.031890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7322 % Double Excitation Contribution (+/-): 0.2821 % / 0.9857 % ||T1||/||T2|| : 8.8247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.700414 | | 3 7 | 1 1 | 129 | | -0.700414 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023886 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.038682 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.035609 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.038682 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.035609 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0245 % Double Excitation Contribution (+/-): 0.0361 % / 99.9394 % ||T1||/||T2|| : 0.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.010822 | | 3 7 | 1 1 | 129 | | -0.010822 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.686207 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.686207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.003132 Printed all double excitations greater than 0.199975 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= 0.275911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256121 6.969413 2 0.275101 7.485868 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= 0.275101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256118 6.969332 2 0.275098 7.485788 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -195.806673734084654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8885 % Double Excitation Contribution (+/-): 0.3486 % / 0.7629 % ||T1||/||T2|| : 9.4323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699275 | | 3 7 | 1 1 | 129 | | 0.699275 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.030562 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027109 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034260 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.027109 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.034260 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.030562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7879 % Double Excitation Contribution (+/-): 0.2695 % / 0.9426 % ||T1||/||T2|| : 9.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.700615 | | 3 7 | 1 1 | 129 | | -0.700615 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022785 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.037290 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034482 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.037290 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.034482 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.022785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022019 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256088 6.968521 Converged root to diff. 0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -195.825682945409710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8905 % Double Excitation Contribution (+/-): 0.3479 % / 0.7616 % ||T1||/||T2|| : 9.4410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699283 | | 3 7 | 1 1 | 129 | | 0.699283 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.030516 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027070 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034220 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.027070 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.034220 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.030516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021066 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.949735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2860362600 7.7834425681 2 0.4247481153 11.5579841584 3 0.6334813306 17.2379038779 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.795735141009089 @@ 6 2 -195.657023285659932 @@ 6 3 -195.448290070341443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4217 % Double Excitation Contribution : 4.5783 % ||T1||/||T2|| : 4.5653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.956597 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.048593 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.114374 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.088886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4481 % Double Excitation Contribution : 5.5519 % ||T1||/||T2|| : 4.1245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.951427 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.061289 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.070262 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.123927 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.099368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194369 Printed all double excitations greater than 0.047125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7748 % Double Excitation Contribution : 99.2252 % ||T1||/||T2|| : 0.0884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.083670 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.370972 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.336644 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.826834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.017604 Printed all double excitations greater than 0.199224 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= 0.633481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285448 7.767423 2 0.424497 11.551159 3 0.669184 18.209428 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= 0.669184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285506 7.769001 2 0.424529 11.552016 3 0.665716 18.115046 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= 0.665716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285498 7.768796 2 0.424523 11.551851 3 0.666054 18.124255 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= 0.666054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285499 7.768817 2 0.424523 11.551870 3 0.666023 18.123404 Converged root to diff. 0.000031 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.415748545144623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6195 % Double Excitation Contribution : 4.3805 % ||T1||/||T2|| : 4.6721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.957359 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.045203 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.111409 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.085655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8227 % Double Excitation Contribution : 5.1773 % ||T1||/||T2|| : 4.2796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.952960 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.055056 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.060603 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.120557 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.096092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194754 Printed all double excitations greater than 0.045507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4063 % Double Excitation Contribution : 99.5937 % ||T1||/||T2|| : 0.0639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.058290 | | 1 6 | 3 1 | 84 | | -0.013866 | | 1 6 | 4 1 | 85 | | -0.014910 | | 4 7 | 1 1 | 109 | | 0.013866 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.428365 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.260264 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.822197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.012749 Printed all double excitations greater than 0.199593 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= 0.424523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285158 7.759536 2 0.424320 11.546343 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= 0.424320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285157 7.759526 2 0.424320 11.546332 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -195.657451495750507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7470 % Double Excitation Contribution : 4.2530 % ||T1||/||T2|| : 4.7447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.957857 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.043216 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.109363 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.083505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195701 Printed all double excitations greater than 0.041246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0394 % Double Excitation Contribution : 4.9606 % ||T1||/||T2|| : 4.3771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.953848 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.051530 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.055478 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.118244 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.093826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194976 Printed all double excitations greater than 0.044545 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284996 7.755125 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284995 7.755118 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -195.796776052420057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8072 % Double Excitation Contribution : 4.1928 % ||T1||/||T2|| : 4.7802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.958119 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.042276 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.108391 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.082488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040953 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.908790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2688754379 7.3164728445 2 0.4218070424 11.4779534930 3 0.6272215405 17.0675663224 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.812895963109355 @@ 6 2 -195.659964358587303 @@ 6 3 -195.454549860514760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6964 % Double Excitation Contribution (+/-): 0.3285 % / 0.9751 % ||T1||/||T2|| : 8.7011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.974752 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.052211 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.036325 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.045194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1745 % Double Excitation Contribution (+/-): 0.5210 % / 1.3045 % ||T1||/||T2|| : 7.3335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.972392 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.029986 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.035845 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.057592 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.041538 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.050813 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.038198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4569 % Double Excitation Contribution (+/-): 73.9805 % / 25.5626 % ||T1||/||T2|| : 0.0678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.048984 | | 1 6 | 3 1 | 84 | | -0.030133 | | 4 7 | 1 1 | 109 | | 0.030133 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.402821 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.845962 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.245443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.013519 Printed all double excitations greater than 0.199543 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= 0.627222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268232 7.298964 2 0.421499 11.469561 3 0.655936 17.848929 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= 0.655936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268289 7.300528 2 0.421531 11.470442 3 0.653424 17.780573 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= 0.653424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268279 7.300243 2 0.421519 11.470118 3 0.653646 17.786623 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= 0.653646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268280 7.300269 2 0.421520 11.470147 3 0.653627 17.786089 Converged root to diff. 0.000020 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.428144653979217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7463 % Double Excitation Contribution (+/-): 0.3160 % / 0.9377 % ||T1||/||T2|| : 8.8750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.974920 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.050807 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.034919 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.043891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3102 % Double Excitation Contribution (+/-): 0.4686 % / 1.2212 % ||T1||/||T2|| : 7.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.972891 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.027091 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.031760 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.056160 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.040196 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.049323 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.032935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.025998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7722 % Double Excitation Contribution (+/-): 6.0510 % / 93.1768 % ||T1||/||T2|| : 0.0882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | -0.062101 | | 1 6 | 2 1 | 83 | | 0.057296 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.228078 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.468417 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.239147 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.765796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.017575 Printed all double excitations greater than 0.199226 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= 0.421520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267867 7.289021 2 0.421277 11.463532 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= 0.421277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267866 7.288998 2 0.421276 11.463505 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -195.660495334987615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7815 % Double Excitation Contribution (+/-): 0.3072 % / 0.9113 % ||T1||/||T2|| : 9.0039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.975043 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.049781 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.033918 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.042921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3939 % Double Excitation Contribution (+/-): 0.4386 % / 1.1675 % ||T1||/||T2|| : 7.8271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.973200 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029249 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.055094 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.039174 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.048224 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.029904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025346 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267639 7.282820 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267638 7.282800 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -195.814133417744728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8008 % Double Excitation Contribution (+/-): 0.3024 % / 0.8969 % ||T1||/||T2|| : 9.0767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.975131 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.049211 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.033368 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.042394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021902 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.949735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2860362600 7.7834425681 2 0.4247481153 11.5579841585 3 0.6334813306 17.2379038769 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.795735141008521 @@ 7 2 -195.657023285659108 @@ 7 3 -195.448290070377510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4217 % Double Excitation Contribution : 4.5783 % ||T1||/||T2|| : 4.5653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.956597 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.048593 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.114374 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.088886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4481 % Double Excitation Contribution : 5.5519 % ||T1||/||T2|| : 4.1245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.951427 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.070262 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.061289 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.099368 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.123927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194369 Printed all double excitations greater than 0.047125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7748 % Double Excitation Contribution : 99.2252 % ||T1||/||T2|| : 0.0884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.083670 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.336644 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.370972 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.826834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.017604 Printed all double excitations greater than 0.199224 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= 0.633481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285448 7.767423 2 0.424497 11.551159 3 0.669184 18.209428 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= 0.669184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285506 7.769001 2 0.424529 11.552016 3 0.665716 18.115046 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= 0.665716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285498 7.768796 2 0.424523 11.551851 3 0.666054 18.124255 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= 0.666054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285499 7.768817 2 0.424523 11.551870 3 0.666023 18.123404 Converged root to diff. 0.000031 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.415748545144567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6195 % Double Excitation Contribution : 4.3805 % ||T1||/||T2|| : 4.6721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.957359 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.045203 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.111409 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.085655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8227 % Double Excitation Contribution : 5.1773 % ||T1||/||T2|| : 4.2796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.952960 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.060603 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.055056 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.096092 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.120557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194754 Printed all double excitations greater than 0.045507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4063 % Double Excitation Contribution : 99.5937 % ||T1||/||T2|| : 0.0639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.058290 | | 1 7 | 3 1 | 92 | | 0.013866 | | 1 7 | 4 1 | 93 | | -0.014910 | | 4 6 | 1 1 | 82 | | 0.013866 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.260264 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.428365 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.822197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.012749 Printed all double excitations greater than 0.199593 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= 0.424523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285158 7.759536 2 0.424320 11.546343 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= 0.424320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285157 7.759526 2 0.424320 11.546332 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -195.657451495750507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7470 % Double Excitation Contribution : 4.2530 % ||T1||/||T2|| : 4.7447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.957857 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.043216 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.109363 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.083505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195701 Printed all double excitations greater than 0.041246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0394 % Double Excitation Contribution : 4.9606 % ||T1||/||T2|| : 4.3771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.953848 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.055478 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.051530 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.093826 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.118244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194976 Printed all double excitations greater than 0.044545 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284996 7.755125 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284995 7.755118 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -195.796776052420086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8072 % Double Excitation Contribution : 4.1928 % ||T1||/||T2|| : 4.7802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.958119 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.042276 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.108391 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.082488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040953 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.908790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2688754366 7.3164728101 2 0.4218070424 11.4779534936 3 0.6272215580 17.0675667982 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.812895964376196 @@ 7 2 -195.659964358566583 @@ 7 3 -195.454549843028360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6964 % Double Excitation Contribution (+/-): 0.3285 % / 0.9751 % ||T1||/||T2|| : 8.7011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.974752 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.036325 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.052211 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.045194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1745 % Double Excitation Contribution (+/-): 0.5210 % / 1.3045 % ||T1||/||T2|| : 7.3335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.972392 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.038198 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.035845 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.029986 | | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.041538 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.050813 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.057592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4570 % Double Excitation Contribution (+/-): 73.9809 % / 25.5621 % ||T1||/||T2|| : 0.0678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.048985 | | 1 7 | 3 1 | 92 | | 0.030120 | | 4 6 | 1 1 | 82 | | 0.030146 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.845965 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.403096 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.245161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.013520 Printed all double excitations greater than 0.199543 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= 0.627222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268232 7.298964 2 0.421499 11.469561 3 0.655936 17.848929 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= 0.655936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268290 7.300529 2 0.421531 11.470443 3 0.653424 17.780572 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= 0.653424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268279 7.300241 2 0.421519 11.470118 3 0.653646 17.786621 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= 0.653646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268280 7.300267 2 0.421520 11.470147 3 0.653627 17.786086 Converged root to diff. 0.000020 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.428144741101420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7463 % Double Excitation Contribution (+/-): 0.3160 % / 0.9377 % ||T1||/||T2|| : 8.8750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.974920 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.034919 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.050807 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.043892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3102 % Double Excitation Contribution (+/-): 0.4686 % / 1.2212 % ||T1||/||T2|| : 7.6275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.972891 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.032936 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.031760 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.027091 | | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.040195 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.049323 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.056160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.025998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7723 % Double Excitation Contribution (+/-): 6.0528 % / 93.1749 % ||T1||/||T2|| : 0.0882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | -0.062107 | | 1 7 | 2 1 | 91 | | 0.057302 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.239187 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.468425 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.228082 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.765798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.017576 Printed all double excitations greater than 0.199226 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= 0.421520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267867 7.289021 2 0.421277 11.463532 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= 0.421277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267866 7.288998 2 0.421276 11.463505 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -195.660495334972637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7815 % Double Excitation Contribution (+/-): 0.3072 % / 0.9113 % ||T1||/||T2|| : 9.0039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.975043 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.033918 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.049781 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.042921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3939 % Double Excitation Contribution (+/-): 0.4386 % / 1.1675 % ||T1||/||T2|| : 7.8271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.973200 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.029904 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029249 | | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.039174 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.048224 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.055094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025346 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267639 7.282820 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267638 7.282800 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -195.814133418655842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8008 % Double Excitation Contribution (+/-): 0.3024 % / 0.8969 % ||T1||/||T2|| : 9.0767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.975131 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.033368 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.049211 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.042394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021902 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.948345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2847999109 7.7497997989 2 0.2906405834 7.9087325825 3 0.6084951445 16.5579951675 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.796971490063498 @@ 8 2 -195.791130817557047 @@ 8 3 -195.473276256457183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3716 % Double Excitation Contribution : 4.6284 % ||T1||/||T2|| : 4.5394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.688987 | | 3 6 | 1 1 | 55 | | 0.688987 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.084506 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.073449 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.084506 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.073449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.195317 Printed all double excitations greater than 0.043027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5973 % Double Excitation Contribution : 4.4027 % ||T1||/||T2|| : 4.6597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689721 | | 3 6 | 1 1 | 55 | | -0.689721 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.085228 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.070449 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.085228 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.070449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.195548 Printed all double excitations greater than 0.041965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1335 % Double Excitation Contribution : 99.8665 % ||T1||/||T2|| : 0.0366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.025565 | | 3 6 | 1 1 | 55 | | -0.025565 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.691371 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.691371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.007308 Printed all double excitations greater than 0.199866 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= 0.608495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283977 7.727396 2 0.289785 7.885441 3 0.646672 17.596830 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= 0.646672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284057 7.729571 2 0.289867 7.887687 3 0.642983 17.496466 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= 0.642983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284047 7.729314 2 0.289857 7.887417 3 0.643345 17.506306 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= 0.643345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284048 7.729339 2 0.289858 7.887444 3 0.643310 17.505344 Converged root to diff. 0.000035 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.438461832370393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5682 % Double Excitation Contribution : 4.4318 % ||T1||/||T2|| : 4.6437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689697 | | 3 6 | 1 1 | 55 | | 0.689697 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.081857 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.070852 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.081857 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.070852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195518 Printed all double excitations greater than 0.042104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7885 % Double Excitation Contribution : 4.2115 % ||T1||/||T2|| : 4.7691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690411 | | 3 6 | 1 1 | 55 | | -0.690411 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.082542 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.067790 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.082542 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.067790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195743 Printed all double excitations greater than 0.041044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0982 % Double Excitation Contribution : 99.9018 % ||T1||/||T2|| : 0.0313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.021858 | | 3 6 | 1 1 | 55 | | -0.021858 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.689460 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.689460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.006266 Printed all double excitations greater than 0.199902 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= 0.289858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283431 7.712539 2 0.289214 7.869914 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= 0.289214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283429 7.712505 2 0.289213 7.869878 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -195.792558700495931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7350 % Double Excitation Contribution : 4.2650 % ||T1||/||T2|| : 4.7378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690300 | | 3 6 | 1 1 | 55 | | 0.690300 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.079571 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.068617 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.079571 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.068617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9503 % Double Excitation Contribution : 4.0497 % ||T1||/||T2|| : 4.8675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690997 | | 3 6 | 1 1 | 55 | | -0.690997 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.080218 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.065521 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.080218 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.065521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.040248 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283421 7.712289 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -195.798349991882134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7373 % Double Excitation Contribution : 4.2627 % ||T1||/||T2|| : 4.7391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690309 | | 3 6 | 1 1 | 55 | | 0.690309 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.079544 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.068591 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.079544 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.068591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195691 Printed all double excitations greater than 0.041293 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.895704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2766001840 7.5266738799 2 0.2922511291 7.9525577603 3 0.6006577899 16.3447299010 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.805171216959792 @@ 8 2 -195.789520271858549 @@ 8 3 -195.481113611032754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6857 % Double Excitation Contribution (+/-): 0.2929 % / 1.0214 % ||T1||/||T2|| : 8.6651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700248 | | 3 6 | 1 1 | 55 | | 0.700248 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.024818 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.040096 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.024818 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.036259 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.040096 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.036259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5643 % Double Excitation Contribution (+/-): 0.3240 % / 1.1118 % ||T1||/||T2|| : 8.2855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.700410 | | 3 6 | 1 1 | 55 | | 0.700410 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.024712 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.040094 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.024712 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.037663 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.040094 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.037663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1748 % Double Excitation Contribution (+/-): 98.2999 % / 1.5253 % ||T1||/||T2|| : 0.0418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.029365 | | 3 6 | 1 1 | 55 | | 0.029365 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.968684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.008362 Printed all double excitations greater than 0.199825 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= 0.600658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275768 7.504039 2 0.291550 7.933469 3 0.630893 17.167482 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= 0.630893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275845 7.506114 2 0.291612 7.935178 3 0.628166 17.093258 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= 0.628166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275832 7.505762 2 0.291600 7.934833 3 0.628415 17.100032 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= 0.628415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275833 7.505794 2 0.291601 7.934865 3 0.628392 17.099414 Converged root to diff. 0.000023 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.453379475546143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7374 % Double Excitation Contribution (+/-): 0.2809 % / 0.9817 % ||T1||/||T2|| : 8.8431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700433 | | 3 6 | 1 1 | 55 | | 0.700433 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.023782 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.038964 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.023782 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.035094 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.038964 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.035094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6247 % Double Excitation Contribution (+/-): 0.3092 % / 1.0661 % ||T1||/||T2|| : 8.4683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.700625 | | 3 6 | 1 1 | 55 | | 0.700625 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.023684 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.038924 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.023684 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.036522 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.038924 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.036522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1357 % Double Excitation Contribution (+/-): 98.2305 % / 1.6339 % ||T1||/||T2|| : 0.0369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.025847 | | 3 6 | 1 1 | 55 | | 0.025847 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.966210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.007367 Printed all double excitations greater than 0.199864 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= 0.291601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275129 7.486635 2 0.291007 7.918714 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= 0.291007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275127 7.486575 2 0.291005 7.918655 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -195.790766165492073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7860 % Double Excitation Contribution (+/-): 0.2699 % / 0.9441 % ||T1||/||T2|| : 9.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700608 | | 3 6 | 1 1 | 55 | | 0.700608 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022822 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.037875 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022822 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.033985 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.037875 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.033985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6808 % Double Excitation Contribution (+/-): 0.2959 % / 1.0233 % ||T1||/||T2|| : 8.6488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.700826 | | 3 6 | 1 1 | 55 | | 0.700826 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.037800 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.035413 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.037800 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.035413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022972 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275105 7.485978 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -195.806666777581228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7879 % Double Excitation Contribution (+/-): 0.2694 % / 0.9427 % ||T1||/||T2|| : 9.0276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700615 | | 3 6 | 1 1 | 55 | | 0.700615 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022789 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.037838 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022789 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.033947 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.037838 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.033947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022019 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -195.5373604893 Total MP2 energy: -196.0713880864 Total CC2 energy: -196.0732816292 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5894572 | 16.03995 | 129370.906 | 97.81 | | ^1Ag | 2 | 0.6984488 | 19.00576 | 153291.782 | 96.34 | | ^1Ag | 3 | 1.1912148 | 32.41460 | 261441.421 | 81.53 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5484056 | 14.92288 | 120361.112 | 99.32 | | ^3Ag | 2 | 0.5700852 | 15.51281 | 125119.236 | 99.21 | | ^3Ag | 3 | 1.1296120 | 30.73830 | 247921.164 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2742243 | 7.46202 | 60185.276 | 95.98 | | ^1B3u | 2 | 0.9223264 | 25.09778 | 202427.251 | 95.94 | | ^1B3u | 3 | 1.1911122 | 32.41181 | 261418.912 | 94.86 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2619942 | 7.12922 | 57501.072 | 98.72 | | ^3B3u | 2 | 0.9005839 | 24.50613 | 197655.309 | 98.79 | | ^3B3u | 3 | 1.1803234 | 32.11823 | 259051.040 | 98.31 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2742239 | 7.46201 | 60185.197 | 95.98 | | ^1B2u | 2 | 0.9223267 | 25.09779 | 202427.307 | 95.94 | | ^1B2u | 3 | 1.1911130 | 32.41183 | 261419.090 | 94.86 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2619940 | 7.12922 | 57501.032 | 98.72 | | ^3B2u | 2 | 0.9005842 | 24.50614 | 197655.376 | 98.79 | | ^3B2u | 3 | 1.1803210 | 32.11817 | 259050.516 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5869385 | 15.97141 | 128818.104 | 97.34 | | ^1B1g | 2 | 0.5894568 | 16.03994 | 129370.812 | 96.94 | | ^1B1g | 3 | 1.2223612 | 33.26214 | 268277.263 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5700859 | 15.51283 | 125119.400 | 99.21 | | ^3B1g | 2 | 0.5863445 | 15.95524 | 128687.734 | 99.08 | | ^3B1g | 3 | 1.2223595 | 33.26209 | 268276.891 | 0.19 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2783575 | 7.57449 | 61092.401 | 96.83 | | ^1B1u | 2 | 0.2992437 | 8.14284 | 65676.409 | 96.43 | | ^1B1u | 3 | 1.1662069 | 31.73410 | 255952.826 | 93.43 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2506545 | 6.82066 | 55012.302 | 99.09 | | ^3B1u | 2 | 0.2693240 | 7.32868 | 59109.786 | 99.01 | | ^3B1u | 3 | 1.1263446 | 30.64940 | 247204.068 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2808522 | 7.64238 | 61639.941 | 96.87 | | ^1B2g | 2 | 0.4181275 | 11.37783 | 91768.375 | 96.44 | | ^1B2g | 3 | 0.9627342 | 26.19733 | 211295.736 | 98.05 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2633352 | 7.16572 | 57795.402 | 99.04 | | ^3B2g | 2 | 0.4148676 | 11.28912 | 91052.903 | 98.81 | | ^3B2g | 3 | 0.9426069 | 25.64964 | 206878.309 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2808522 | 7.64238 | 61639.939 | 96.87 | | ^1B3g | 2 | 0.4181274 | 11.37783 | 91768.359 | 96.44 | | ^1B3g | 3 | 0.9627341 | 26.19733 | 211295.713 | 98.05 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2633352 | 7.16571 | 57795.389 | 99.04 | | ^3B3g | 2 | 0.4148681 | 11.28913 | 91053.020 | 98.81 | | ^3B3g | 3 | 0.9426089 | 25.64969 | 206878.739 | 99.41 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2783574 | 7.57449 | 61092.386 | 96.83 | | ^1Au | 2 | 0.2838198 | 7.72313 | 62291.249 | 96.97 | | ^1Au | 3 | 1.2891625 | 35.07990 | 282938.468 | 0.12 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2693240 | 7.32868 | 59109.779 | 99.01 | | ^3Au | 2 | 0.2851930 | 7.76050 | 62592.638 | 98.93 | | ^3Au | 3 | 1.2891149 | 35.07860 | 282928.006 | 0.29 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.4838244044 2 ^1Ag -195.3748328739 3 ^1Ag -194.8820668541 1 ^3Ag -195.5248760463 2 ^3Ag -195.5031964360 3 ^3Ag -194.9436696781 1 ^1B3u -195.7990573308 2 ^1B3u -195.1509551989 3 ^1B3u -194.8821694146 1 ^3B3u -195.8112874656 2 ^3B3u -195.1726977697 3 ^3B3u -194.8929582304 1 ^1B2u -195.7990576937 2 ^1B2u -195.1509549473 3 ^1B2u -194.8821686036 1 ^3B2u -195.8112876474 2 ^3B2u -195.1726974613 3 ^3B2u -194.8929606186 1 ^1B1g -195.4863431564 2 ^1B1g -195.4838248345 3 ^1B1g -194.8509204669 1 ^3B1g -195.5031956891 2 ^3B1g -195.4869371644 3 ^3B1g -194.8509221622 1 ^1B1u -195.7949241655 2 ^1B1u -195.7740378885 3 ^1B1u -194.9070747327 1 ^3B1u -195.8226271362 2 ^3B1u -195.8039576239 3 ^3B1u -194.9469370084 1 ^1B2g -195.7924293883 2 ^1B2g -195.6551541413 3 ^1B2g -195.1105474096 1 ^3B2g -195.8099463976 2 ^3B2g -195.6584140732 3 ^3B2g -195.1306746894 1 ^1B3g -195.7924294005 2 ^1B3g -195.6551542149 3 ^1B3g -195.1105475150 1 ^3B3g -195.8099464564 2 ^3B3g -195.6584135419 3 ^3B3g -195.1306727281 1 ^1Au -195.7949242343 2 ^1Au -195.7894618108 3 ^1Au -194.7841191034 1 ^3Au -195.8039576580 2 ^3Au -195.7880885830 3 ^3Au -194.7841667683 Total SCF energy: -195.5373604893 Total RSTAR energy: -196.0732816292 Total CCSD energy: -196.0695033304 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5887405 | 16.02044 | 129213.610 | 97.55 | | ^1Ag | 2 | 0.7134526 | 19.41403 | 156584.744 | 96.78 | | ^1Ag | 3 | 0.8490362 | 23.10345 | 186341.897 | 0.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5473004 | 14.89280 | 120118.542 | 99.35 | | ^3Ag | 2 | 0.5695647 | 15.49864 | 125005.004 | 99.20 | | ^3Ag | 3 | 0.9117272 | 24.80936 | 200100.985 | 0.32 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2843224 | 7.73681 | 62401.549 | 96.42 | | ^1B3u | 2 | 0.8755999 | 23.82629 | 192171.965 | 0.03 | | ^1B3u | 3 | 0.9234980 | 25.12966 | 202684.378 | 87.17 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2707500 | 7.36748 | 59422.751 | 98.94 | | ^3B3u | 2 | 0.8361994 | 22.75414 | 183524.547 | 0.08 | | ^3B3u | 3 | 0.8735416 | 23.77028 | 191720.223 | 9.25 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2843224 | 7.73681 | 62401.549 | 96.42 | | ^1B2u | 2 | 0.8755999 | 23.82629 | 192171.965 | 0.03 | | ^1B2u | 3 | 0.9234980 | 25.12966 | 202684.378 | 87.17 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2707500 | 7.36748 | 59422.751 | 98.94 | | ^3B2u | 2 | 0.8361994 | 22.75414 | 183524.547 | 0.08 | | ^3B2u | 3 | 0.8735416 | 23.77028 | 191720.223 | 9.25 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5866859 | 15.96454 | 128762.672 | 97.02 | | ^1B1g | 2 | 0.5887407 | 16.02045 | 129213.637 | 96.50 | | ^1B1g | 3 | 0.8490370 | 23.10347 | 186342.085 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5695647 | 15.49864 | 125005.006 | 99.20 | | ^3B1g | 2 | 0.5856919 | 15.93749 | 128544.503 | 99.04 | | ^3B1g | 3 | 0.8102636 | 22.04839 | 177832.296 | 0.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2822523 | 7.68048 | 61947.229 | 96.82 | | ^1B1u | 2 | 0.3048572 | 8.29559 | 66908.426 | 96.57 | | ^1B1u | 3 | 0.9725131 | 26.46343 | 213441.959 | 0.56 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2532609 | 6.89158 | 55584.343 | 99.18 | | ^3B1u | 2 | 0.2729402 | 7.42708 | 59903.439 | 99.11 | | ^3B1u | 3 | 0.9351403 | 25.44646 | 205239.573 | 1.07 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2848000 | 7.74980 | 62506.378 | 96.89 | | ^1B2g | 2 | 0.4244839 | 11.55079 | 93163.448 | 96.62 | | ^1B2g | 3 | 0.9497353 | 25.84361 | 208442.793 | 35.06 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2663634 | 7.24812 | 58460.006 | 99.11 | | ^3B2g | 2 | 0.4207030 | 11.44791 | 92333.625 | 98.96 | | ^3B2g | 3 | 0.9087901 | 24.72944 | 199456.363 | 1.63 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2848000 | 7.74980 | 62506.378 | 96.89 | | ^1B3g | 2 | 0.4244839 | 11.55079 | 93163.448 | 96.62 | | ^1B3g | 3 | 0.9497353 | 25.84361 | 208442.793 | 35.06 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2663634 | 7.24812 | 58460.006 | 99.11 | | ^3B3g | 2 | 0.4207030 | 11.44791 | 92333.625 | 98.96 | | ^3B3g | 3 | 0.9087901 | 24.72944 | 199456.363 | 1.63 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2822523 | 7.68048 | 61947.213 | 96.82 | | ^1Au | 2 | 0.2878105 | 7.83172 | 63167.098 | 97.00 | | ^1Au | 3 | 0.9483449 | 25.80578 | 208137.635 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2729402 | 7.42708 | 59903.439 | 99.11 | | ^3Au | 2 | 0.2895260 | 7.87840 | 63543.619 | 99.04 | | ^3Au | 3 | 0.8957038 | 24.37334 | 196584.252 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.4807627964 2 ^1Ag -195.3560507352 3 ^1Ag -195.2204671698 1 ^3Ag -195.5222029760 2 ^3Ag -195.4999386164 3 ^3Ag -195.1577761485 1 ^1B3u -195.7851809486 2 ^1B3u -195.1939034242 3 ^1B3u -195.1460053468 1 ^3B3u -195.7987533537 2 ^3B3u -195.2333039573 3 ^3B3u -195.1959617132 1 ^1B2u -195.7851809487 2 ^1B2u -195.1939034238 3 ^1B2u -195.1460053466 1 ^3B2u -195.7987533540 2 ^3B2u -195.2333039573 3 ^3B2u -195.1959617132 1 ^1B1g -195.4828174213 2 ^1B1g -195.4807626765 3 ^1B1g -195.2204663100 1 ^3B1g -195.4999386101 2 ^3B1g -195.4838114764 3 ^3B1g -195.2592397632 1 ^1B1u -195.7872509857 2 ^1B1u -195.7646461062 3 ^1B1u -195.0969901975 1 ^3B1u -195.8162424277 2 ^3B1u -195.7965631750 3 ^3B1u -195.1343630187 1 ^1B2g -195.7847033126 2 ^1B2g -195.6450194231 3 ^1B2g -195.1197680755 1 ^3B2g -195.8031399418 2 ^3B2g -195.6488003761 3 ^3B2g -195.1607132624 1 ^1B3g -195.7847033127 2 ^1B3g -195.6450194231 3 ^1B3g -195.1197680752 1 ^3B3g -195.8031399423 2 ^3B3g -195.6488003778 3 ^3B3g -195.1607132630 1 ^1Au -195.7872510567 2 ^1Au -195.7816928545 3 ^1Au -195.1211584778 1 ^3Au -195.7965631751 2 ^3Au -195.7799772976 3 ^3Au -195.1737995655 Total SCF energy: -195.5373604893 Total RSTAR energy: -196.0695033304 Total CC3 energy: -196.0817714010 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5871863 | 15.97815 | 128872.500 | 95.40 | | ^1Ag | 2 | 0.6238027 | 16.97453 | 136908.864 | 4.09 | | ^1Ag | 3 | 0.6437733 | 17.51796 | 141291.897 | 0.15 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5494525 | 14.95136 | 120590.881 | 98.93 | | ^3Ag | 2 | 0.5701632 | 15.51493 | 125136.367 | 98.62 | | ^3Ag | 3 | 0.6553417 | 17.83276 | 143830.881 | 4.36 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2845997 | 7.74435 | 62462.423 | 94.89 | | ^1B3u | 2 | 0.6243658 | 16.98986 | 137032.462 | 0.06 | | ^1B3u | 3 | 0.7456215 | 20.28939 | 163644.994 | 1.19 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2722083 | 7.40716 | 59742.811 | 98.47 | | ^3B3u | 2 | 0.6042830 | 16.44338 | 132624.793 | 0.06 | | ^3B3u | 3 | 0.6394306 | 17.39979 | 140338.802 | 0.31 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2845997 | 7.74435 | 62462.423 | 94.89 | | ^1B2u | 2 | 0.6243658 | 16.98986 | 137032.462 | 0.06 | | ^1B2u | 3 | 0.7456215 | 20.28939 | 163644.994 | 1.19 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2722083 | 7.40716 | 59742.811 | 98.47 | | ^3B2u | 2 | 0.6042830 | 16.44338 | 132624.793 | 0.06 | | ^3B2u | 3 | 0.6394306 | 17.39979 | 140338.802 | 0.31 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5866011 | 15.96223 | 128744.062 | 95.08 | | ^1B1g | 2 | 0.5871865 | 15.97816 | 128872.545 | 92.77 | | ^1B1g | 3 | 0.6238080 | 16.97468 | 136910.035 | 2.27 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5701666 | 15.51502 | 125137.113 | 98.62 | | ^3B1g | 2 | 0.5769296 | 15.69905 | 126621.409 | 54.01 | | ^3B1g | 3 | 0.5876507 | 15.99079 | 128974.424 | 92.16 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2834197 | 7.71224 | 62203.429 | 95.74 | | ^1B1u | 2 | 0.3052363 | 8.30590 | 66991.622 | 95.26 | | ^1B1u | 3 | 0.6929431 | 18.85594 | 152083.423 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2560885 | 6.96852 | 56204.919 | 98.89 | | ^3B1u | 2 | 0.2750977 | 7.48579 | 60376.958 | 98.79 | | ^3B1u | 3 | 0.6592576 | 17.93931 | 144690.319 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2849953 | 7.75512 | 62549.248 | 95.81 | | ^1B2g | 2 | 0.4243199 | 11.54633 | 93127.454 | 95.04 | | ^1B2g | 3 | 0.6660229 | 18.12340 | 146175.119 | 0.41 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2676380 | 7.28280 | 58739.747 | 98.80 | | ^3B2g | 2 | 0.4212761 | 11.46350 | 92459.408 | 98.39 | | ^3B2g | 3 | 0.6536267 | 17.78609 | 143454.488 | 0.77 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2849953 | 7.75512 | 62549.248 | 95.81 | | ^1B3g | 2 | 0.4243199 | 11.54633 | 93127.454 | 95.04 | | ^1B3g | 3 | 0.6660229 | 18.12340 | 146175.119 | 0.41 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2676380 | 7.28280 | 58739.747 | 98.80 | | ^3B3g | 2 | 0.4212761 | 11.46350 | 92459.408 | 98.39 | | ^3B3g | 3 | 0.6536267 | 17.78609 | 143454.469 | 0.77 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2834214 | 7.71229 | 62203.809 | 95.74 | | ^1Au | 2 | 0.2892127 | 7.86988 | 63474.850 | 95.95 | | ^1Au | 3 | 0.6433096 | 17.50534 | 141190.129 | 0.10 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2751046 | 7.48598 | 60378.485 | 98.79 | | ^3Au | 2 | 0.2910052 | 7.91866 | 63868.266 | 98.68 | | ^3Au | 3 | 0.6283919 | 17.09941 | 137916.085 | 0.14 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.4945850824 2 ^1Ag -195.4579687106 3 ^1Ag -195.4379981424 1 ^3Ag -195.5323189127 2 ^3Ag -195.5116081558 3 ^3Ag -195.4264296806 1 ^1B3u -195.7971716606 2 ^1B3u -195.4574055568 3 ^1B3u -195.3361499395 1 ^3B3u -195.8095631212 2 ^3B3u -195.4774883775 3 ^3B3u -195.4423407627 1 ^1B2u -195.7971716606 2 ^1B2u -195.4574055568 3 ^1B2u -195.3361499395 1 ^3B2u -195.8095631212 2 ^3B2u -195.4774883775 3 ^3B2u -195.4423407627 1 ^1B1g -195.4951702852 2 ^1B1g -195.4945848734 3 ^1B1g -195.4579633765 1 ^3B1g -195.5116047569 2 ^3B1g -195.5048418049 3 ^3B1g -195.4941206791 1 ^1B1u -195.7983517230 2 ^1B1u -195.7765351072 3 ^1B1u -195.3888283331 1 ^3B1u -195.8256829454 2 ^3B1u -195.8066737341 3 ^3B1u -195.4225137946 1 ^1B2g -195.7967760524 2 ^1B2g -195.6574514958 3 ^1B2g -195.4157485451 1 ^3B2g -195.8141334177 2 ^3B2g -195.6604953350 3 ^3B2g -195.4281446540 1 ^1B3g -195.7967760524 2 ^1B3g -195.6574514958 3 ^1B3g -195.4157485451 1 ^3B3g -195.8141334187 2 ^3B3g -195.6604953350 3 ^3B3g -195.4281447411 1 ^1Au -195.7983499919 2 ^1Au -195.7925587005 3 ^1Au -195.4384618324 1 ^3Au -195.8066667776 2 ^3Au -195.7907661655 3 ^3Au -195.4533794755 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 158018.100 39623.179 Date and time (Linux) : Thu Jan 23 07:04:34 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 43 hours 53 minutes 42 seconds Total wall time used in DALTON: 11 hours 0 minutes 24 seconds Date and time (Linux) : Thu Jan 23 07:04:34 2020 Host name : nazare089.cluster