************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:02:03 2020 Host name : nazare014.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.25000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.625296 0.000000 1.000000 0.000000 IC 16.625296 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30398.20 MHz ( 1.013975 cm-1) @ Nuclear repulsion energy : 32.400000000000 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 2.44 seconds Total CPU time used in HERMIT: 2.63 seconds Total wall time used in HERMIT: 0.66 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 -26.386807 -1.835363 -0.786434 Huckel EHT eigenvalues for symmetry : 2 -0.812563 Huckel EHT eigenvalues for symmetry : 3 -0.812563 Huckel EHT eigenvalues for symmetry : 5 -26.387235 -1.433636 -0.540925 Huckel EHT eigenvalues for symmetry : 6 -0.647437 Huckel EHT eigenvalues for symmetry : 7 -0.647437 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:02:04 2020 Host name : nazare014.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -198.613471848 2.45D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000666 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.765582390 5.20D-01 -1.52D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998181 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.774003728 1.08D-01 -8.42D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000707 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.774821704 3.89D-02 -8.18D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999681 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.774893950 7.34D-03 -7.22D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000002 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.774896662 8.22D-04 -2.71D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999949 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.774896710 9.62D-05 -4.76D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999952 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.774896711 9.79D-06 -6.79D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999952 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.774896711 8.17D-07 -8.19D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.774896710699 8.17D-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 -26.41941005 -1.81526784 -0.78604813 0.45632021 0.64638249 1.41342039 1.96712183 1.99981280 2.38401607 4.08758044 4.19266224 5.07512923 5.20130490 5.25348796 6.56581595 10.75639080 11.42809960 11.82689436 11.90490886 14.50499945 14.64278650 14.88864642 15.02100890 2 B3u -0.83179801 0.55206443 1.44801777 2.07908197 4.13800512 4.37265144 5.12007932 5.48470146 11.23105799 11.75744205 14.30392160 14.75924287 15.10962077 15.52541216 31.23223931 33.86911141 3 B2u -0.83179801 0.55206443 1.44801777 2.07908197 4.13800512 4.37265144 5.12007932 5.48470146 11.23105799 11.75744205 14.30392160 14.75924287 15.10962077 15.52541216 31.23223931 33.86911141 4 B1g 1.41342039 4.08758044 5.20130490 11.42809960 11.90490886 14.88864642 15.02100890 31.19124607 5 B1u -26.41910223 -1.47136095 0.16040932 0.54242732 0.91875817 1.75643306 2.00882669 2.36888899 3.55444099 5.02854392 5.02936385 5.35680126 5.42092776 6.42112421 7.90544212 11.38101017 11.92540769 12.43061398 13.12271921 14.35970479 14.91549176 15.52744092 6 B2g -0.64673588 0.66639178 2.13742597 2.41410637 4.60266276 5.23808968 5.43960894 6.33660755 11.99508903 13.14892061 14.41676915 15.07008863 15.22212838 16.48715689 31.66183168 34.21747208 7 B3g -0.64673588 0.66639178 2.13742597 2.41410637 4.60266276 5.23808968 5.43960894 6.33660755 11.99508903 13.14892061 14.41676915 15.07008863 15.22212838 16.48715689 31.66183168 34.21747208 8 Au 1.75643306 5.02936385 5.42092776 11.92540769 12.43061398 14.91549176 15.52744092 31.38883378 E(LUMO) : 0.16040932 au (symmetry 5) - E(HOMO) : -0.64673588 au (symmetry 6) ------------------------------------------ gap : 0.80714520 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.568 0.298 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.774896710699 @ Nuclear repulsion: 32.400000000000 @ Electronic energy: -231.174896710699 @ Final gradient norm: 0.000000816701 Date and time (Linux) : Wed Jan 22 20:02:04 2020 Host name : nazare014.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7083 -0.0067 0.0037 0.0878 0.0228 0.0000 -0.2350 2 F :s 0.0046 0.6391 0.1874 0.0615 0.0535 0.0000 -1.3579 3 F :s -0.0001 0.0022 -0.0112 -0.8718 -0.2387 -0.0000 2.3257 4 F :s -0.0015 0.0017 0.0005 0.0521 0.0012 0.0000 -2.4772 5 F :s -0.0018 -0.0409 0.1266 3.0965 0.4928 -0.0000 -3.6236 6 F :pz -0.0056 -0.1098 0.6388 -0.1045 0.2090 -0.0000 -0.0438 7 F :pz 0.0028 -0.0075 -0.0046 0.1089 -0.5884 0.0000 0.1126 8 F :pz 0.0035 0.0109 0.0197 -0.5367 2.7022 -0.0000 -0.3615 9 F :pz 0.0013 0.0180 -0.0245 0.2890 -1.3825 0.0000 0.2411 10 F :dxx -0.0006 0.0012 0.0008 -0.0318 -0.0065 -0.0038 0.0776 11 F :dyy -0.0006 0.0012 0.0008 -0.0318 -0.0065 0.0038 0.0776 12 F :dzz -0.0001 0.0024 -0.0031 -0.0330 -0.0132 -0.0000 0.0783 13 F :dxx 0.0012 -0.0019 -0.0002 -0.0599 -0.0173 -0.0265 0.1781 14 F :dyy 0.0012 -0.0019 -0.0002 -0.0599 -0.0173 0.0265 0.1781 15 F :dzz -0.0007 0.0008 -0.0027 -0.0586 -0.0063 -0.0000 0.1310 16 F :dxx 0.0000 0.0008 -0.0062 -0.5743 -0.1623 -0.3438 1.3619 17 F :dyy 0.0000 0.0008 -0.0062 -0.5743 -0.1623 0.3438 1.3619 18 F :dzz 0.0001 0.0083 -0.0249 -0.5774 -0.1626 -0.0000 1.1396 19 F :fxxz -0.0001 0.0002 -0.0004 0.0027 -0.0144 -0.0005 0.0017 20 F :fyyz -0.0001 0.0002 -0.0004 0.0027 -0.0144 0.0005 0.0017 21 F :fzzz -0.0001 -0.0002 0.0006 0.0028 -0.0128 0.0000 0.0022 22 F :fxxz -0.0002 -0.0006 -0.0030 0.0544 -0.2842 0.0083 0.0474 23 F :fyyz -0.0002 -0.0006 -0.0030 0.0544 -0.2842 -0.0083 0.0474 24 F :fzzz -0.0002 -0.0036 0.0016 0.0563 -0.2791 0.0000 0.0440 25 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0025 0.0071 0.0261 26 F :g500 -0.0003 0.0004 0.0001 -0.0213 -0.0051 0.0000 0.0522 27 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 0.0069 0.0537 28 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0025 -0.0071 0.0261 29 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 -0.0069 0.0537 30 F :g500 0.0000 0.0008 -0.0010 -0.0111 -0.0057 -0.0000 0.0313 Orbital 8 9 10 11 12 13 1 F :s -0.0305 0.0232 -0.0000 0.0661 -0.3943 -0.0000 2 F :s -0.2859 0.2160 -0.0000 -0.0564 -0.8797 -0.0000 3 F :s 0.2512 -0.2913 -0.0000 -1.2104 5.2568 -0.0000 4 F :s -0.6460 0.7982 0.0000 2.2626 -8.5278 0.0000 5 F :s -0.0407 -0.1444 0.0000 0.3561 -2.7487 0.0000 6 F :pz -0.2561 -0.6658 -0.0000 0.5762 0.2784 0.0000 7 F :pz -1.0954 -1.5254 0.0000 -0.4859 -0.4006 -0.0000 8 F :pz 4.8691 5.9955 0.0000 1.8024 2.1552 -0.0000 9 F :pz -1.0042 -0.4528 0.0000 -0.2039 -0.2267 -0.0000 10 F :dxx 0.0073 -0.0068 -0.0006 -0.0570 0.1588 0.0737 11 F :dyy 0.0073 -0.0068 0.0006 -0.0570 0.1588 -0.0737 12 F :dzz 0.0066 -0.0079 0.0000 0.0204 0.1817 0.0000 13 F :dxx -0.0116 -0.0069 0.0088 -0.0743 0.3983 0.0222 14 F :dyy -0.0116 -0.0069 -0.0088 -0.0743 0.3983 -0.0222 15 F :dzz 0.0979 -0.0397 -0.0000 -0.1407 0.3574 -0.0000 16 F :dxx -0.1213 0.0327 0.0512 -0.1228 1.3971 -0.2310 17 F :dyy -0.1213 0.0327 -0.0512 -0.1228 1.3971 0.2310 18 F :dzz 0.5010 -0.3368 0.0000 -0.4853 1.3632 -0.0000 19 F :fxxz -0.0228 -0.0274 -0.0327 -0.0206 -0.0235 -0.0001 20 F :fyyz -0.0228 -0.0274 0.0327 -0.0206 -0.0235 0.0001 21 F :fzzz -0.0245 -0.0255 -0.0000 -0.0141 -0.0205 0.0000 22 F :fxxz -0.5288 -0.6660 0.3421 -0.2016 -0.2929 -0.0097 23 F :fyyz -0.5288 -0.6660 -0.3421 -0.2016 -0.2929 0.0097 24 F :fzzz -0.5081 -0.6986 -0.0000 -0.4011 -0.3584 0.0000 25 F :g500 0.0072 -0.0068 -0.0010 -0.0295 0.0554 0.0476 26 F :g500 0.0145 -0.0135 -0.0000 -0.0589 0.1108 0.0000 27 F :g500 0.0010 0.0018 -0.0069 0.0012 0.1211 0.0510 28 F :g500 0.0072 -0.0068 0.0010 -0.0295 0.0554 -0.0476 29 F :g500 0.0010 0.0018 0.0069 0.0012 0.1211 -0.0510 30 F :g500 -0.0089 0.0021 0.0000 0.0247 0.0709 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6814 0.3318 -0.1851 -0.7102 0.1498 0.0000 -0.5761 2 F :px -0.0054 -0.5031 -0.0863 -1.6177 -0.3403 -0.0000 1.2547 3 F :px 0.0026 2.3867 0.3636 6.9689 1.6676 0.0000 -6.8073 4 F :px -0.0248 -1.0820 -0.0246 -0.6697 -0.2270 -0.0000 0.6607 5 F :dxz -0.0022 -0.0008 -0.0089 0.0013 0.0507 -0.0000 0.0242 6 F :dxz -0.0031 -0.0015 -0.0634 0.0139 -0.0384 -0.0000 0.0146 7 F :dxz -0.0131 -0.0231 -0.6169 0.1524 -0.2364 0.0000 -0.1059 8 F :fxxx 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 0.0141 0.0702 9 F :fxyy 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 -0.0422 0.0702 10 F :fxzz 0.0009 -0.0113 0.0015 -0.0324 0.0135 0.0000 0.0783 11 F :fxxx -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 -0.1488 1.0436 12 F :fxyy -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 0.4463 1.0436 13 F :fxzz 0.0035 -0.2514 -0.0543 -0.7621 -0.6063 -0.0000 0.9437 14 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 0.0018 0.0141 15 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 -0.0053 0.0141 16 F :g500 -0.0008 0.0004 0.0125 -0.0025 0.0434 -0.0000 0.0127 Orbital 8 9 10 11 1 F :px 0.0207 0.2434 0.0000 5.3028 2 F :px -0.0395 -0.2274 -0.0000 -2.5163 3 F :px 0.3799 0.3501 -0.0000 -5.7948 4 F :px -0.0240 -0.0962 -0.0000 -1.0790 5 F :dxz 0.1493 -0.0144 0.0000 -0.0248 6 F :dxz 0.0046 0.4411 -0.0000 0.3411 7 F :dxz -0.4394 -0.0228 -0.0000 0.0002 8 F :fxxx -0.0050 -0.0070 -0.0018 0.0485 9 F :fxyy -0.0050 -0.0070 0.0055 0.0485 10 F :fxzz -0.0151 0.0148 0.0000 0.0264 11 F :fxxx -0.1191 -0.0511 -0.0031 0.5648 12 F :fxyy -0.1191 -0.0511 0.0094 0.5648 13 F :fxzz 0.0965 -0.1060 0.0000 0.5594 14 F :g500 0.0878 0.1107 -0.1437 -0.0549 15 F :g500 0.0878 0.1107 0.4312 -0.0549 16 F :g500 0.1088 -0.2541 0.0000 -0.0259 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6814 0.3318 -0.1851 -0.7102 0.1498 -0.0000 -0.5761 2 F :py -0.0054 -0.5031 -0.0863 -1.6177 -0.3403 -0.0000 1.2547 3 F :py 0.0026 2.3867 0.3636 6.9689 1.6676 0.0000 -6.8073 4 F :py -0.0248 -1.0820 -0.0246 -0.6697 -0.2270 -0.0000 0.6607 5 F :dyz -0.0022 -0.0008 -0.0089 0.0013 0.0507 -0.0000 0.0242 6 F :dyz -0.0031 -0.0015 -0.0634 0.0139 -0.0384 -0.0000 0.0146 7 F :dyz -0.0131 -0.0231 -0.6169 0.1524 -0.2364 0.0000 -0.1059 8 F :fxxy 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 -0.0422 0.0702 9 F :fyyy 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 0.0141 0.0702 10 F :fyzz 0.0009 -0.0113 0.0015 -0.0324 0.0135 0.0000 0.0783 11 F :fxxy -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 0.4463 1.0436 12 F :fyyy -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 -0.1488 1.0436 13 F :fyzz 0.0035 -0.2514 -0.0543 -0.7621 -0.6063 -0.0000 0.9437 14 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 -0.0053 0.0141 15 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 0.0018 0.0141 16 F :g500 -0.0008 0.0004 0.0125 -0.0025 0.0434 -0.0000 0.0127 Orbital 8 9 10 11 1 F :py 0.0207 0.2434 -0.0000 5.3028 2 F :py -0.0395 -0.2274 0.0000 -2.5163 3 F :py 0.3799 0.3501 0.0000 -5.7948 4 F :py -0.0240 -0.0962 0.0000 -1.0790 5 F :dyz 0.1493 -0.0144 0.0000 -0.0248 6 F :dyz 0.0046 0.4411 -0.0000 0.3411 7 F :dyz -0.4394 -0.0228 -0.0000 0.0002 8 F :fxxy -0.0050 -0.0070 0.0055 0.0485 9 F :fyyy -0.0050 -0.0070 -0.0018 0.0485 10 F :fyzz -0.0151 0.0148 0.0000 0.0264 11 F :fxxy -0.1191 -0.0511 0.0094 0.5648 12 F :fyyy -0.1191 -0.0511 -0.0031 0.5648 13 F :fyzz 0.0965 -0.1060 -0.0000 0.5594 14 F :g500 0.0878 0.1107 0.4312 -0.0549 15 F :g500 0.0878 0.1107 -0.1437 -0.0549 16 F :g500 0.1088 -0.2541 -0.0000 -0.0259 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0077 -0.0011 0.1473 -0.0112 -0.0000 -0.1782 -0.0341 2 F :dxy 0.0531 0.0176 0.0444 0.0053 0.0000 3.9179 0.8825 3 F :dxy 0.6876 0.1024 -0.4621 -0.0168 0.0000 0.1083 -0.0033 4 F :fxyz 0.0009 -0.0653 -0.0002 0.0238 -0.0000 -0.1827 0.7861 5 F :fxyz -0.0167 0.6841 -0.0194 0.0493 0.0000 0.0772 -0.3066 6 F :g500 -0.0143 -0.0020 0.0953 -0.0758 -0.2041 -0.4979 -0.1067 7 F :g500 -0.0143 -0.0020 0.0953 -0.0758 0.2041 -0.4979 -0.1067 8 F :g500 -0.0137 -0.0138 0.1020 0.4538 -0.0000 -0.4865 -0.1374 Orbital 8 1 F :dxy -3.7856 2 F :dxy 15.3351 3 F :dxy -0.4302 6 F :g500 -1.6352 7 F :g500 -1.6352 8 F :g500 -1.6429 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7083 -0.0040 0.0014 0.0344 0.0931 0.0000 -0.1024 2 F :s 0.0043 0.7052 -0.2619 0.0558 0.1410 0.0000 -0.6056 3 F :s -0.0002 0.0088 -0.0088 -0.2784 -1.1941 -0.0000 0.8982 4 F :s -0.0012 0.0041 0.0461 0.1891 -1.1411 0.0000 -1.1285 5 F :s -0.0013 0.0138 -0.6580 -0.2770 9.8234 -0.0000 0.1294 6 F :pz -0.0054 0.1160 0.6786 -0.4347 0.0812 0.0000 -0.6923 7 F :pz 0.0032 -0.0008 0.0561 0.2794 -0.1971 -0.0000 -0.6551 8 F :pz 0.0017 -0.0165 -0.2878 -1.5313 0.9807 0.0000 3.3083 9 F :pz 0.0011 -0.0151 0.6428 1.6617 -3.0669 0.0000 -1.1479 10 F :dxx -0.0005 0.0022 -0.0022 -0.0114 -0.0354 -0.0026 0.0308 11 F :dyy -0.0005 0.0022 -0.0022 -0.0114 -0.0354 0.0026 0.0308 12 F :dzz -0.0001 0.0004 -0.0000 -0.0132 -0.0358 -0.0000 0.0347 13 F :dxx 0.0012 -0.0007 -0.0021 -0.0209 -0.0810 -0.0379 0.0618 14 F :dyy 0.0012 -0.0007 -0.0021 -0.0209 -0.0810 0.0379 0.0618 15 F :dzz -0.0009 -0.0005 0.0043 -0.0071 -0.1084 0.0000 0.0545 16 F :dxx 0.0000 0.0051 0.0107 -0.1175 -1.0553 -0.4049 0.3185 17 F :dyy 0.0000 0.0051 0.0107 -0.1175 -1.0553 0.4049 0.3185 18 F :dzz 0.0004 -0.0002 -0.0043 -0.3065 -0.9334 -0.0000 1.1051 19 F :fxxz -0.0001 -0.0000 0.0028 0.0121 -0.0047 0.0008 -0.0299 20 F :fyyz -0.0001 -0.0000 0.0028 0.0121 -0.0047 -0.0008 -0.0299 21 F :fzzz -0.0001 0.0002 0.0024 0.0084 -0.0030 0.0000 -0.0209 22 F :fxxz 0.0000 0.0007 0.0329 0.1526 -0.0903 -0.0076 -0.3659 23 F :fyyz 0.0000 0.0007 0.0329 0.1526 -0.0903 0.0076 -0.3659 24 F :fzzz -0.0001 0.0014 0.0377 0.1797 -0.1105 -0.0000 -0.4430 25 F :g500 -0.0002 0.0004 -0.0005 -0.0041 -0.0121 0.0085 0.0132 26 F :g500 -0.0003 0.0009 -0.0009 -0.0083 -0.0241 0.0000 0.0263 27 F :g500 -0.0001 0.0006 -0.0001 -0.0049 -0.0282 0.0080 0.0136 28 F :g500 -0.0002 0.0004 -0.0005 -0.0041 -0.0121 -0.0085 0.0132 29 F :g500 -0.0001 0.0006 -0.0001 -0.0049 -0.0282 -0.0080 0.0136 30 F :g500 0.0000 0.0001 0.0000 -0.0041 -0.0119 -0.0000 0.0088 Orbital 8 9 10 11 12 1 F :s -0.2075 0.0523 0.1036 -0.0000 -0.3778 2 F :s -1.1946 0.2730 0.1449 -0.0000 -0.8629 3 F :s 2.5209 -1.2426 -1.0972 0.0000 6.1872 4 F :s -1.0704 0.9593 2.0558 -0.0000 -8.6985 5 F :s -10.1101 -0.1324 -1.2736 -0.0000 -7.8785 6 F :pz 0.1556 0.1140 -0.2612 -0.0000 0.1067 7 F :pz 0.2460 -3.9687 0.4705 0.0000 0.0996 8 F :pz -1.2133 15.7857 -3.9572 0.0000 -0.8519 9 F :pz 2.3946 0.0871 1.1904 0.0000 1.4855 10 F :dxx 0.0733 -0.0308 -0.0613 -0.0362 0.1478 11 F :dyy 0.0733 -0.0308 -0.0613 0.0362 0.1478 12 F :dzz 0.0646 0.0031 -0.0064 0.0000 0.1983 13 F :dxx 0.1952 -0.0459 -0.1064 -0.0102 0.4487 14 F :dyy 0.1952 -0.0459 -0.1064 0.0102 0.4487 15 F :dzz 0.1902 -0.2397 0.0161 0.0000 0.5791 16 F :dxx 1.9291 -0.3693 -0.0247 0.0731 2.1881 17 F :dyy 1.9291 -0.3693 -0.0247 -0.0731 2.1881 18 F :dzz 1.2100 -2.5598 -0.8367 0.0000 1.5593 19 F :fxxz 0.0084 -0.0237 0.0725 -0.0261 0.0120 20 F :fyyz 0.0084 -0.0237 0.0725 0.0261 0.0120 21 F :fzzz 0.0033 -0.0244 0.0532 -0.0000 0.0006 22 F :fxxz 0.1170 -1.4759 0.6342 0.3478 0.0978 23 F :fyyz 0.1170 -1.4759 0.6342 -0.3478 0.0978 24 F :fzzz 0.1630 -1.5166 0.7970 -0.0000 0.1759 25 F :g500 0.0240 -0.0203 -0.0254 -0.0239 0.0519 26 F :g500 0.0480 -0.0406 -0.0509 0.0000 0.1038 27 F :g500 0.0598 -0.0068 -0.0044 -0.0172 0.1457 28 F :g500 0.0240 -0.0203 -0.0254 0.0239 0.0519 29 F :g500 0.0598 -0.0068 -0.0044 0.0172 0.1457 30 F :g500 0.0269 0.0164 0.0027 0.0000 0.0753 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7523 -0.3060 -0.5020 0.4154 0.0000 0.6160 -0.2251 2 F :px -0.0034 0.5728 -1.2468 1.4662 -0.0000 -1.5609 0.3547 3 F :px -0.0031 -2.6524 5.3750 -6.0443 0.0000 7.9381 -1.5086 4 F :px 0.0209 1.7161 -1.1252 0.4275 -0.0000 -0.9909 -0.0487 5 F :dxz 0.0001 0.0023 0.0009 -0.0060 0.0000 -0.0312 -0.1669 6 F :dxz -0.0001 0.0033 0.0743 0.0878 0.0000 -0.0126 0.0085 7 F :dxz 0.0018 -0.0121 0.7412 0.9506 -0.0000 0.0381 0.7383 8 F :fxxx 0.0002 0.0124 -0.0235 0.0222 0.0134 -0.0731 0.0120 9 F :fxyy 0.0002 0.0124 -0.0235 0.0222 -0.0401 -0.0731 0.0120 10 F :fxzz 0.0007 0.0118 -0.0226 0.0247 -0.0000 -0.0729 0.0108 11 F :fxxx 0.0004 0.2732 -0.5764 0.6446 -0.1528 -1.1534 0.2075 12 F :fxyy 0.0004 0.2732 -0.5764 0.6446 0.4584 -1.1534 0.2075 13 F :fxzz 0.0011 0.2714 -0.5748 0.6494 -0.0000 -1.0993 0.2838 14 F :g500 0.0000 0.0015 -0.0166 -0.0212 -0.0007 -0.0187 -0.1095 15 F :g500 0.0000 0.0015 -0.0166 -0.0212 0.0021 -0.0187 -0.1095 16 F :g500 0.0001 0.0012 -0.0130 -0.0173 0.0000 -0.0192 -0.0938 Orbital 8 9 10 11 1 F :px 0.0161 0.0000 1.2928 5.0319 2 F :px 0.6501 -0.0000 -0.5922 -2.2945 3 F :px -2.3516 -0.0000 -1.5622 -5.8593 4 F :px -0.0853 -0.0000 -0.3059 -0.9065 5 F :dxz -0.0552 0.0000 -0.0173 0.0335 6 F :dxz 0.0719 -0.0000 0.5662 -0.8692 7 F :dxz 1.1089 0.0000 0.2686 -0.0801 8 F :fxxx -0.0085 0.0047 0.0559 0.0205 9 F :fxyy -0.0085 -0.0140 0.0559 0.0205 10 F :fxzz 0.0450 0.0000 -0.1272 0.1083 11 F :fxxx 0.3995 0.0009 0.1544 0.5778 12 F :fxyy 0.3995 -0.0028 0.1544 0.5778 13 F :fxzz -0.4645 0.0000 0.0423 0.5932 14 F :g500 -0.0349 -0.1449 -0.2315 0.1407 15 F :g500 -0.0349 0.4346 -0.2315 0.1407 16 F :g500 -0.0571 0.0000 0.1337 0.0714 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7523 -0.3060 -0.5020 0.4154 -0.0000 0.6160 -0.2251 2 F :py -0.0034 0.5728 -1.2468 1.4662 -0.0000 -1.5609 0.3547 3 F :py -0.0031 -2.6524 5.3750 -6.0443 0.0000 7.9381 -1.5086 4 F :py 0.0209 1.7161 -1.1252 0.4275 -0.0000 -0.9909 -0.0487 5 F :dyz 0.0001 0.0023 0.0009 -0.0060 -0.0000 -0.0312 -0.1669 6 F :dyz -0.0001 0.0033 0.0743 0.0878 0.0000 -0.0126 0.0085 7 F :dyz 0.0018 -0.0121 0.7412 0.9506 -0.0000 0.0381 0.7383 8 F :fxxy 0.0002 0.0124 -0.0235 0.0222 -0.0401 -0.0731 0.0120 9 F :fyyy 0.0002 0.0124 -0.0235 0.0222 0.0134 -0.0731 0.0120 10 F :fyzz 0.0007 0.0118 -0.0226 0.0247 -0.0000 -0.0729 0.0108 11 F :fxxy 0.0004 0.2732 -0.5764 0.6446 0.4584 -1.1534 0.2075 12 F :fyyy 0.0004 0.2732 -0.5764 0.6446 -0.1528 -1.1534 0.2075 13 F :fyzz 0.0011 0.2714 -0.5748 0.6494 -0.0000 -1.0993 0.2838 14 F :g500 0.0000 0.0015 -0.0166 -0.0212 0.0021 -0.0187 -0.1095 15 F :g500 0.0000 0.0015 -0.0166 -0.0212 -0.0007 -0.0187 -0.1095 16 F :g500 0.0001 0.0012 -0.0130 -0.0173 -0.0000 -0.0192 -0.0938 Orbital 8 9 10 11 1 F :py 0.0161 0.0000 1.2928 5.0319 2 F :py 0.6501 -0.0000 -0.5922 -2.2945 3 F :py -2.3516 -0.0000 -1.5622 -5.8593 4 F :py -0.0853 -0.0000 -0.3059 -0.9065 5 F :dyz -0.0552 0.0000 -0.0173 0.0335 6 F :dyz 0.0719 -0.0000 0.5662 -0.8692 7 F :dyz 1.1089 -0.0000 0.2686 -0.0801 8 F :fxxy -0.0085 -0.0140 0.0559 0.0205 9 F :fyyy -0.0085 0.0047 0.0559 0.0205 10 F :fyzz 0.0450 0.0000 -0.1272 0.1083 11 F :fxxy 0.3995 -0.0028 0.1544 0.5778 12 F :fyyy 0.3995 0.0009 0.1544 0.5778 13 F :fyzz -0.4645 0.0000 0.0423 0.5932 14 F :g500 -0.0349 0.4346 -0.2315 0.1407 15 F :g500 -0.0349 -0.1449 -0.2315 0.1407 16 F :g500 -0.0571 0.0000 0.1337 0.0714 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0053 0.0723 0.1425 -0.0000 0.0074 -0.1967 0.0398 2 F :dxy 0.0758 0.0203 0.0025 0.0000 -0.0657 4.0427 -0.6118 3 F :dxy 0.8099 -0.1461 -0.5903 0.0000 0.0566 0.1325 -0.0999 4 F :fxyz -0.0017 0.0521 -0.0325 0.0000 -0.1014 -0.1118 -0.8217 5 F :fxyz 0.0151 -0.6956 0.4344 -0.0000 -0.0465 0.0415 0.4510 6 F :g500 -0.0170 0.0478 0.0904 -0.2042 -0.0735 -0.5112 0.0941 7 F :g500 -0.0170 0.0478 0.0904 0.2042 -0.0735 -0.5112 0.0941 8 F :g500 -0.0159 0.0345 0.1016 -0.0000 0.4731 -0.5168 -0.0027 Orbital 8 1 F :dxy -3.7924 2 F :dxy 15.3373 3 F :dxy -0.4783 6 F :g500 -1.6344 7 F :g500 -1.6344 8 F :g500 -1.6280 Total CPU time used in SIRIUS : 0.62 seconds Total wall time used in SIRIUS : 0.31 seconds Date and time (Linux) : Wed Jan 22 20:02:04 2020 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -199.4113073776063345 Iter. 1: Coupled cluster CC2 energy : -199.4112638545244067 Iter. 2: Coupled cluster CC2 energy : -199.4174147790882330 Iter. 3: Coupled cluster CC2 energy : -199.4183879564855317 Iter. 4: Coupled cluster CC2 energy : -199.4182890923003981 Iter. 5: Coupled cluster CC2 energy : -199.4182779827193315 Iter. 6: Coupled cluster CC2 energy : -199.4182872888256952 Iter. 7: Coupled cluster CC2 energy : -199.4182870640633780 Iter. 8: Coupled cluster CC2 energy : -199.4182870488946548 Iter. 9: Coupled cluster CC2 energy : -199.4182870418235041 CC2 energy converged to within 0.10D-07 is -199.418287041824 Final 2-norm of the CC vector function: 1.07453606D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7748967107 Total MP2 energy: -199.4113073776 Total CC2 energy: -199.4182870418 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8887206869 24.1833200662 2 0.9077234118 24.7004105162 3 0.9111954106 24.7948884095 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.529566354936378 @@ 1 2 -198.510563629975877 @@ 1 3 -198.507091631175314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9061 % Double Excitation Contribution : 4.0939 % ||T1||/||T2|| : 4.8401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.199273 | | 3 3 | 1 1 | 97 | | -0.199273 | | 6 6 | 1 1 | 168 | | -0.661767 | | 7 7 | 1 1 | 183 | | 0.661767 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.043312 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.043312 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.071342 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.071342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195863 Printed all double excitations greater than 0.040467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7177 % Double Excitation Contribution : 4.2823 % ||T1||/||T2|| : 4.7278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.861880 | | 2 2 | 1 1 | 82 | | 0.279701 | | 3 3 | 1 1 | 97 | | 0.279701 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.057290 | | 1 5 5 1 | 1 1 2 3 | 142 57 | 56083 | 0.046954 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.052937 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.052937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.195671 Printed all double excitations greater than 0.041387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6784 % Double Excitation Contribution : 6.3216 % ||T1||/||T2|| : 3.8495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.358768 | | 2 2 | 1 1 | 82 | | 0.313575 | | 3 3 | 1 1 | 97 | | 0.313575 | | 6 6 | 1 1 | 168 | | 0.547031 | | 7 7 | 1 1 | 183 | | 0.547031 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.082352 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.082352 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.073800 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.073800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193575 Printed all double excitations greater than 0.050286 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8331521955 22.6712244960 2 0.8694963800 23.6602000653 3 0.8886419874 24.1811785448 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.585134846363957 @@ 1 2 -198.548790661824370 @@ 1 3 -198.529645054401897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9361 % Double Excitation Contribution (+/-): 0.4749 % / 0.5890 % ||T1||/||T2|| : 9.6433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.250703 | | 2 2 | 1 1 | 82 | | -0.378844 | | 3 3 | 1 1 | 97 | | -0.378844 | | 6 6 | 1 1 | 168 | | 0.544389 | | 7 7 | 1 1 | 183 | | 0.544389 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.025185 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.025185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6812 % Double Excitation Contribution (+/-): 0.4311 % / 0.8878 % ||T1||/||T2|| : 8.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.332680 | | 3 3 | 1 1 | 97 | | 0.332680 | | 6 6 | 1 1 | 168 | | 0.615781 | | 7 7 | 1 1 | 183 | | -0.615781 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.026240 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 49642 | 0.027655 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.029588 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (+) 51022 | -0.027655 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.029588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7996 % Double Excitation Contribution (+/-): 0.3857 % / 0.8148 % ||T1||/||T2|| : 9.0721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.900358 | | 5 5 | 1 2 | 140 | | -0.334580 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.031919 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.024676 | | 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.024116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021913 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2270202903 6.1775363428 2 0.7346658287 19.9912741308 3 0.8227303422 22.3876314436 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.191266751523642 @@ 2 2 -198.683621213118528 @@ 2 3 -198.595556699594283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1717 % Double Excitation Contribution : 3.8283 % ||T1||/||T2|| : 5.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.956138 | | 5 6 | 2 1 | 112 | | -0.206183 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.110640 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.052652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6180 % Double Excitation Contribution : 5.3820 % ||T1||/||T2|| : 4.1929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.944532 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.046508 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.103047 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.057103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.194544 Printed all double excitations greater than 0.046398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2328 % Double Excitation Contribution : 6.7672 % ||T1||/||T2|| : 3.7117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.955796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.053279 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.058982 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.151659 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.069058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193114 Printed all double excitations greater than 0.052028 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1771177752 4.8196198318 2 0.7202973065 19.6002867524 3 0.8052812678 21.9128179751 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.241169266609944 @@ 2 2 -198.697989735329884 @@ 2 3 -198.613005774028068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8768 % Double Excitation Contribution (+/-): 0.2885 % / 0.8347 % ||T1||/||T2|| : 9.3824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.965128 | | 5 6 | 2 1 | 112 | | -0.225800 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.023516 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.047266 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.024511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1733 % Double Excitation Contribution (+/-): 0.6380 % / 1.1888 % ||T1||/||T2|| : 7.3309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.233506 | | 5 6 | 1 1 | 111 | | 0.203727 | | 5 6 | 2 1 | 112 | | 0.933952 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.052213 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.048850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198165 Printed all double excitations greater than 0.027031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2145 % Double Excitation Contribution (+/-): 1.0663 % / 1.7192 % ||T1||/||T2|| : 5.9076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.947011 | | 5 6 | 2 1 | 112 | | -0.198459 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | 0.033412 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.069036 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.077505 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.035043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197195 Printed all double excitations greater than 0.033380 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2270202903 6.1775363428 2 0.7346658287 19.9912741308 3 0.8227303422 22.3876314436 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.191266751523614 @@ 3 2 -198.683621213118528 @@ 3 3 -198.595556699594283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1717 % Double Excitation Contribution : 3.8283 % ||T1||/||T2|| : 5.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.956138 | | 5 7 | 2 1 | 120 | | -0.206183 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.110640 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.052652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6180 % Double Excitation Contribution : 5.3820 % ||T1||/||T2|| : 4.1929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.944532 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.046508 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.103047 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.057103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.194544 Printed all double excitations greater than 0.046398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2328 % Double Excitation Contribution : 6.7672 % ||T1||/||T2|| : 3.7117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.955796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.053279 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.058982 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.151659 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.069058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193114 Printed all double excitations greater than 0.052028 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1771177752 4.8196198318 2 0.7202973065 19.6002867524 3 0.8052812678 21.9128179751 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.241169266609916 @@ 3 2 -198.697989735329884 @@ 3 3 -198.613005774028068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8768 % Double Excitation Contribution (+/-): 0.2885 % / 0.8347 % ||T1||/||T2|| : 9.3824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.965128 | | 5 7 | 2 1 | 120 | | -0.225800 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.047266 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.024511 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.023516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1733 % Double Excitation Contribution (+/-): 0.6380 % / 1.1888 % ||T1||/||T2|| : 7.3309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.233506 | | 5 7 | 1 1 | 119 | | 0.203727 | | 5 7 | 2 1 | 120 | | 0.933952 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.052213 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.048850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198165 Printed all double excitations greater than 0.027031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2145 % Double Excitation Contribution (+/-): 1.0663 % / 1.7192 % ||T1||/||T2|| : 5.9076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.947011 | | 5 7 | 2 1 | 120 | | -0.198459 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.069036 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | 0.033412 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.077505 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.035043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197195 Printed all double excitations greater than 0.033380 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8887204279 24.1833130200 2 0.8888300378 24.1862956558 3 0.9240186953 25.1438277338 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.529566613882309 @@ 4 2 -198.529457004028814 @@ 4 3 -198.494268346568987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5422 % Double Excitation Contribution : 4.4578 % ||T1||/||T2|| : 4.6295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.198739 | | 3 2 | 1 1 | 25 | | -0.199059 | | 6 7 | 1 1 | 86 | | 0.660013 | | 7 6 | 1 1 | 71 | | 0.661004 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.071264 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.071157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.042227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8188 % Double Excitation Contribution : 4.1812 % ||T1||/||T2|| : 4.7871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.213811 | | 3 2 | 1 1 | 25 | | 0.213678 | | 6 7 | 1 1 | 86 | | 0.656865 | | 7 6 | 1 1 | 71 | | -0.656429 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.070014 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.070060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195774 Printed all double excitations greater than 0.040896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8140 % Double Excitation Contribution : 7.1860 % ||T1||/||T2|| : 3.5939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.654984 | | 3 2 | 1 1 | 25 | | 0.654785 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.111266 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.111301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.192680 Printed all double excitations greater than 0.053613 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8694962568 23.6601967118 2 0.8892704967 24.1982811529 3 0.9201865828 25.0395506490 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.548790785065478 @@ 4 2 -198.529016545100376 @@ 4 3 -198.498100459039364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6812 % Double Excitation Contribution (+/-): 0.4311 % / 0.8878 % ||T1||/||T2|| : 8.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.332684 | | 3 2 | 1 1 | 25 | | -0.332678 | | 6 7 | 1 1 | 86 | | 0.615782 | | 7 6 | 1 1 | 71 | | 0.615779 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.027656 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.029589 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.027656 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.029589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3795 % Double Excitation Contribution (+/-): 0.5380 % / 1.0825 % ||T1||/||T2|| : 7.7916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.217612 | | 3 2 | 1 1 | 25 | | 0.217608 | | 6 7 | 1 1 | 86 | | 0.665072 | | 7 6 | 1 1 | 71 | | -0.665066 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | -0.033175 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.035464 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.033174 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.035464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8344 % Double Excitation Contribution (+/-): 1.2403 % / 1.9253 % ||T1||/||T2|| : 5.5308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.615241 | | 3 2 | 1 1 | 25 | | 0.615141 | | 6 7 | 1 1 | 86 | | 0.322371 | | 7 6 | 1 1 | 71 | | 0.322317 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.051430 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.051444 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.056028 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.056043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196809 Printed all double excitations greater than 0.035584 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no.169 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5996404027 16.3170453853 2 0.7610983821 20.7105404976 3 0.8267203882 22.4962061170 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.818646639139246 @@ 5 2 -198.657188659698818 @@ 5 3 -198.591566653643468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5920 % Double Excitation Contribution : 3.4080 % ||T1||/||T2|| : 5.3238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.298757 | | 3 7 | 1 1 | 184 | | -0.298757 | | 5 1 | 1 3 | 57 | | 0.864147 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.075552 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.041135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196562 Printed all double excitations greater than 0.036922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1067 % Double Excitation Contribution : 4.8933 % ||T1||/||T2|| : 4.4086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.687323 | | 3 7 | 1 1 | 184 | | 0.687323 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.080734 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.080734 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.069117 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.069117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2878 % Double Excitation Contribution : 5.7122 % ||T1||/||T2|| : 4.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.593281 | | 3 7 | 1 1 | 184 | | 0.593281 | | 5 1 | 1 3 | 57 | | 0.382912 | | 5 1 | 2 3 | 58 | | 0.235780 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.087309 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.087309 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.064081 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.052727 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.052727 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.064081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194204 Printed all double excitations greater than 0.047800 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no.169 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3598389409 9.7917156732 2 0.7269290990 19.7807470070 3 0.7482430589 20.3607293576 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.058448100971390 @@ 5 2 -198.691357942797509 @@ 5 3 -198.670043982944833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4786 % Double Excitation Contribution (+/-): 0.1397 % / 0.3817 % ||T1||/||T2|| : 13.8124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.959784 | | 5 1 | 2 3 | 58 | | -0.255670 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4388 % Double Excitation Contribution (+/-): 0.6639 % / 0.8973 % ||T1||/||T2|| : 7.9406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.687612 | | 3 7 | 1 1 | 184 | | 0.687612 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.039071 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.039071 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.034958 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.034958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2371 % Double Excitation Contribution (+/-): 0.6382 % / 1.1247 % ||T1||/||T2|| : 7.4650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.696076 | | 3 7 | 1 1 | 184 | | -0.696076 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.039956 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | -0.039956 | | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.028216 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.028216 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.037385 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | 0.037385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198229 Printed all double excitations greater than 0.026555 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3926257336 10.6838896879 2 0.6545826970 17.8121012666 3 0.8426897362 22.9307541806 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.025661308214609 @@ 6 2 -198.763704344775959 @@ 6 3 -198.575597305656657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7738 % Double Excitation Contribution : 5.2262 % ||T1||/||T2|| : 4.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.950157 | | 5 2 | 2 1 | 47 | | -0.201024 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.064114 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.143112 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.052980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9006 % Double Excitation Contribution : 5.0994 % ||T1||/||T2|| : 4.3140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.963158 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.055276 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.111454 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.056441 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.049361 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.049793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194834 Printed all double excitations greater than 0.045163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2670 % Double Excitation Contribution : 4.7330 % ||T1||/||T2|| : 4.4865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.940360 | | 5 2 | 2 1 | 47 | | -0.225031 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | -0.052439 | | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.100839 | | 5 5 1 6 | 23 15 1 1 | 23 125 | 24575 | 0.049366 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.047384 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.047766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043511 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3536374649 9.6229649273 2 0.6420728666 17.4716914639 3 0.8380008296 22.8031625423 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.064649576964740 @@ 6 2 -198.776214175219650 @@ 6 3 -198.580286212232664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6559 % Double Excitation Contribution (+/-): 0.2968 % / 1.0473 % ||T1||/||T2|| : 8.5674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.965527 | | 5 2 | 2 1 | 47 | | -0.217928 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.029417 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.058278 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.025981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1541 % Double Excitation Contribution (+/-): 0.6801 % / 1.1658 % ||T1||/||T2|| : 7.2921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.977579 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.027243 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.055181 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.052150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2973 % Double Excitation Contribution (+/-): 0.5868 % / 1.1158 % ||T1||/||T2|| : 7.5981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.936100 | | 5 2 | 2 1 | 47 | | -0.298185 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.048453 | | 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.048951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198290 Printed all double excitations greater than 0.026097 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3926257336 10.6838896880 2 0.6545826970 17.8121012666 3 0.8426897362 22.9307541806 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.025661308214609 @@ 7 2 -198.763704344775959 @@ 7 3 -198.575597305656657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7738 % Double Excitation Contribution : 5.2262 % ||T1||/||T2|| : 4.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.950157 | | 5 3 | 2 1 | 55 | | -0.201024 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.064114 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.143112 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.052980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9006 % Double Excitation Contribution : 5.0994 % ||T1||/||T2|| : 4.3140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.963158 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.055276 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.111454 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.056441 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.049361 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.049793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194834 Printed all double excitations greater than 0.045163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2670 % Double Excitation Contribution : 4.7330 % ||T1||/||T2|| : 4.4865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.940360 | | 5 3 | 2 1 | 55 | | -0.225031 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | -0.052439 | | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.100839 | | 5 5 1 7 | 15 18 2 1 | 43 136 | 26773 | 0.049366 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.047384 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.047766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043511 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3536374649 9.6229649273 2 0.6420728666 17.4716914639 3 0.8380008296 22.8031625423 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.064649576964740 @@ 7 2 -198.776214175219621 @@ 7 3 -198.580286212232664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6559 % Double Excitation Contribution (+/-): 0.2968 % / 1.0473 % ||T1||/||T2|| : 8.5674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.965527 | | 5 3 | 2 1 | 55 | | -0.217928 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.029417 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.058278 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.025981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1541 % Double Excitation Contribution (+/-): 0.6801 % / 1.1658 % ||T1||/||T2|| : 7.2921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.977579 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.027243 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.055181 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.052150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2973 % Double Excitation Contribution (+/-): 0.5868 % / 1.1158 % ||T1||/||T2|| : 7.5981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.936100 | | 5 3 | 2 1 | 55 | | -0.298185 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.048453 | | 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.048951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198290 Printed all double excitations greater than 0.026097 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7611002804 20.7105921532 2 0.7629900404 20.7620151367 3 1.0511501897 28.6032516754 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.657186761389056 @@ 8 2 -198.655297001458422 @@ 8 3 -198.367136852083718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1067 % Double Excitation Contribution : 4.8933 % ||T1||/||T2|| : 4.4087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.687396 | | 3 6 | 1 1 | 71 | | 0.687252 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.080717 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.080735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2637 % Double Excitation Contribution : 4.7363 % ||T1||/||T2|| : 4.4848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.687635 | | 3 6 | 1 1 | 71 | | 0.687695 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.080770 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.080763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195206 Printed all double excitations greater than 0.043526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3281 % Double Excitation Contribution : 6.6719 % ||T1||/||T2|| : 3.7401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.681626 | | 7 2 | 1 1 | 25 | | 0.681696 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.107133 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.107119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.193213 Printed all double excitations greater than 0.051660 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7482463304 20.3608183791 2 0.7632452644 20.7689601349 3 1.0436478298 28.3991020774 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.670040711465447 @@ 8 2 -198.655041777465129 @@ 8 3 -198.374639211992161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2372 % Double Excitation Contribution (+/-): 0.6381 % / 1.1246 % ||T1||/||T2|| : 7.4652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.696104 | | 3 6 | 1 1 | 71 | | 0.696047 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.039950 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.039953 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.037379 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.037382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198229 Printed all double excitations greater than 0.026554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0928 % Double Excitation Contribution (+/-): 0.6838 % / 1.2235 % ||T1||/||T2|| : 7.1716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.697800 | | 3 6 | 1 1 | 71 | | 0.697826 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.040989 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.040987 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.038361 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.038360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198084 Printed all double excitations greater than 0.027621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2736 % Double Excitation Contribution (+/-): 1.0324 % / 1.6940 % ||T1||/||T2|| : 5.9732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.694578 | | 7 2 | 1 1 | 25 | | 0.694597 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.049972 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.054710 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.049970 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.054708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033023 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.4182870418235041 Iter. 1: Coupled cluster CCSD energy : -199.4019635042834011 Iter. 2: Coupled cluster CCSD energy : -199.4103043397767294 Iter. 3: Coupled cluster CCSD energy : -199.4122743001572644 Iter. 4: Coupled cluster CCSD energy : -199.4123587162058016 Iter. 5: Coupled cluster CCSD energy : -199.4123919591670528 Iter. 6: Coupled cluster CCSD energy : -199.4123821833427144 Iter. 7: Coupled cluster CCSD energy : -199.4123774716641719 Iter. 8: Coupled cluster CCSD energy : -199.4123768569972412 Iter. 9: Coupled cluster CCSD energy : -199.4123763121102400 Iter. 10: Coupled cluster CCSD energy : -199.4123762785474412 Iter. 11: Coupled cluster CCSD energy : -199.4123762092403354 Iter. 12: Coupled cluster CCSD energy : -199.4123762052447830 CCSD energy converged to within 0.10D-07 is -199.412376205245 Final 2-norm of the CC vector function: 1.98558936D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7748967107 Total RSTAR energy: -199.4182870418 Total CCSD energy: -199.4123762052 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6414572505 17.4549396966 2 0.6497420975 17.6803818531 3 0.8959790332 24.3808297160 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.770918954782900 @@ 1 2 -198.762634107719492 @@ 1 3 -198.516397172062938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5778 % Double Excitation Contribution : 99.4222 % ||T1||/||T2|| : 0.0762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.020745 | | 3 3 | 1 1 | 97 | | -0.020745 | | 6 6 | 1 1 | 168 | | 0.047266 | | 7 7 | 1 1 | 183 | | -0.047266 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.583617 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.241250 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.583617 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.241250 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.276359 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.276359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.015203 Printed all double excitations greater than 0.199421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4293 % Double Excitation Contribution : 98.5707 % ||T1||/||T2|| : 0.1204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.088540 | | 6 6 | 1 1 | 168 | | -0.047076 | | 7 7 | 1 1 | 183 | | -0.047076 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.574769 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.235931 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.574769 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.235931 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.286796 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.286796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.023911 Printed all double excitations greater than 0.198566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1747 % Double Excitation Contribution : 3.8253 % ||T1||/||T2|| : 5.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.338740 | | 3 3 | 1 1 | 97 | | -0.338740 | | 6 6 | 1 1 | 168 | | -0.603215 | | 7 7 | 1 1 | 183 | | 0.603215 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.047928 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.047928 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.055692 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.055692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196137 Printed all double excitations greater than 0.039117 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8330358791 22.6680593658 2 0.8733420211 23.7648452817 3 0.8860397841 24.1103689917 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.579340326185616 @@ 1 2 -198.539034184187273 @@ 1 3 -198.526336421098279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9416 % Double Excitation Contribution (+/-): 0.3818 % / 0.6766 % ||T1||/||T2|| : 9.6688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.269076 | | 2 2 | 1 1 | 82 | | -0.405570 | | 3 3 | 1 1 | 97 | | -0.405570 | | 6 6 | 1 1 | 168 | | 0.516442 | | 7 7 | 1 1 | 183 | | 0.516442 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.023474 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.023474 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.022908 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.022908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8268 % Double Excitation Contribution (+/-): 0.2771 % / 0.8961 % ||T1||/||T2|| : 9.1781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.398417 | | 3 3 | 1 1 | 97 | | 0.398417 | | 6 6 | 1 1 | 168 | | 0.575554 | | 7 7 | 1 1 | 183 | | -0.575554 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.024006 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.025419 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.025419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7280 % Double Excitation Contribution (+/-): 0.2615 % / 1.0105 % ||T1||/||T2|| : 8.8102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.876884 | | 5 5 | 1 2 | 140 | | -0.389370 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024643 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.025599 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.034929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022556 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2244810274 6.1084394855 2 0.7489569651 20.3801557338 3 0.8418330931 22.9074437361 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.187895177803568 @@ 2 2 -198.663419240153218 @@ 2 3 -198.570543112178257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9420 % Double Excitation Contribution : 5.0580 % ||T1||/||T2|| : 4.3325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.948394 | | 5 6 | 2 1 | 112 | | -0.211857 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.147008 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.058526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194876 Printed all double excitations greater than 0.044980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1085 % Double Excitation Contribution : 4.8915 % ||T1||/||T2|| : 4.4095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.197968 | | 5 6 | 2 1 | 112 | | 0.929819 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.047541 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.087583 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.058203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6928 % Double Excitation Contribution : 7.3072 % ||T1||/||T2|| : 3.5616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.937397 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.056092 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.056730 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.168317 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.072585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.192554 Printed all double excitations greater than 0.054064 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1738340846 4.7302660650 2 0.7305386293 19.8789673229 3 0.8245293920 22.4365860784 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.238542120637703 @@ 2 2 -198.681837575916774 @@ 2 3 -198.587846813233028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7219 % Double Excitation Contribution (+/-): 0.2114 % / 1.0668 % ||T1||/||T2|| : 8.7887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.962434 | | 5 6 | 2 1 | 112 | | -0.233041 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.027777 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.058190 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.026973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4767 % Double Excitation Contribution (+/-): 0.3932 % / 1.1302 % ||T1||/||T2|| : 8.0403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.324641 | | 5 6 | 1 1 | 111 | | 0.211761 | | 5 6 | 2 1 | 112 | | 0.904490 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.038035 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.044131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4038 % Double Excitation Contribution (+/-): 0.7323 % / 1.8639 % ||T1||/||T2|| : 6.1251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.911854 | | 1 2 | 2 1 | 47 | | 0.197787 | | 5 6 | 2 1 | 112 | | -0.296455 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.056391 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.033317 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.087164 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.037609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032226 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2244810274 6.1084394856 2 0.7489569651 20.3801557338 3 0.8418330931 22.9074437361 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.187895177803540 @@ 3 2 -198.663419240153189 @@ 3 3 -198.570543112178257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9420 % Double Excitation Contribution : 5.0580 % ||T1||/||T2|| : 4.3325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.948394 | | 5 7 | 2 1 | 120 | | -0.211857 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.147008 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.058526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194876 Printed all double excitations greater than 0.044980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1085 % Double Excitation Contribution : 4.8915 % ||T1||/||T2|| : 4.4095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.197968 | | 5 7 | 2 1 | 120 | | 0.929819 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.047541 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.087583 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.058203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6928 % Double Excitation Contribution : 7.3072 % ||T1||/||T2|| : 3.5616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.937397 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.056092 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.056730 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.168317 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.072585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.192554 Printed all double excitations greater than 0.054064 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1738340846 4.7302660650 2 0.7305386293 19.8789673229 3 0.8245293920 22.4365860784 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.238542120637675 @@ 3 2 -198.681837575916745 @@ 3 3 -198.587846813233000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7219 % Double Excitation Contribution (+/-): 0.2114 % / 1.0668 % ||T1||/||T2|| : 8.7887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.962434 | | 5 7 | 2 1 | 120 | | -0.233041 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.058190 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.026973 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.027777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4767 % Double Excitation Contribution (+/-): 0.3932 % / 1.1302 % ||T1||/||T2|| : 8.0403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.324641 | | 5 7 | 1 1 | 119 | | 0.211761 | | 5 7 | 2 1 | 120 | | 0.904490 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.038035 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.044131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4038 % Double Excitation Contribution (+/-): 0.7323 % / 1.8639 % ||T1||/||T2|| : 6.1251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.911854 | | 1 3 | 2 1 | 55 | | 0.197787 | | 5 7 | 2 1 | 120 | | -0.296455 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.056391 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.033317 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.087164 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.037609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032226 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6414573678 17.4549428897 2 0.8959794165 24.3808401454 3 0.8961544621 24.3856033809 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.770918837439837 @@ 4 2 -198.516396788787233 @@ 4 3 -198.516221743101397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3149 % Double Excitation Contribution : 99.6851 % ||T1||/||T2|| : 0.0562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.015314 | | 3 2 | 1 1 | 25 | | -0.015314 | | 6 7 | 1 1 | 86 | | -0.034893 | | 7 6 | 1 1 | 71 | | -0.034893 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.861686 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.408026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.011223 Printed all double excitations greater than 0.199685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7282 % Double Excitation Contribution : 4.2718 % ||T1||/||T2|| : 4.7338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.337963 | | 3 2 | 1 1 | 25 | | -0.337963 | | 6 7 | 1 1 | 86 | | 0.601807 | | 7 6 | 1 1 | 71 | | 0.601807 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.055559 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.055559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195682 Printed all double excitations greater than 0.041337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2288 % Double Excitation Contribution : 3.7712 % ||T1||/||T2|| : 5.0514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.336692 | | 3 2 | 1 1 | 25 | | 0.336693 | | 6 7 | 1 1 | 86 | | 0.604210 | | 7 6 | 1 1 | 71 | | -0.604211 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.055955 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.055955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196193 Printed all double excitations greater than 0.038839 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6250433188 17.0082938962 2 0.8733420933 23.7648472476 3 0.8957471075 24.3745186977 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.787332886426725 @@ 4 2 -198.539034111940708 @@ 4 3 -198.516629097722699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1387 % Double Excitation Contribution (+/-): 0.1730 % / 98.6883 % ||T1||/||T2|| : 0.1073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.024525 | | 3 2 | 1 1 | 25 | | 0.024525 | | 6 7 | 1 1 | 86 | | -0.067812 | | 7 6 | 1 1 | 71 | | 0.067812 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.877533 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.359121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.021342 Printed all double excitations greater than 0.198858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8268 % Double Excitation Contribution (+/-): 0.2774 % / 0.8958 % ||T1||/||T2|| : 9.1782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.398410 | | 3 2 | 1 1 | 25 | | -0.398410 | | 6 7 | 1 1 | 86 | | 0.575558 | | 7 6 | 1 1 | 71 | | 0.575558 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.025414 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.025414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6533 % Double Excitation Contribution (+/-): 0.2861 % / 1.0606 % ||T1||/||T2|| : 8.5590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.352064 | | 3 2 | 1 1 | 25 | | 0.352064 | | 6 7 | 1 1 | 86 | | 0.605428 | | 7 6 | 1 1 | 71 | | -0.605428 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.027751 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.027751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023209 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5983381372 16.2816089396 2 0.7732192009 21.0403647530 3 0.8483001227 23.0834205635 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.814038068017197 @@ 5 2 -198.639157004387783 @@ 5 3 -198.564076082569017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6470 % Double Excitation Contribution : 4.3530 % ||T1||/||T2|| : 4.6875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.284083 | | 3 7 | 1 1 | 184 | | -0.284083 | | 5 1 | 1 3 | 57 | | 0.866475 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.100001 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.045585 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.042786 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.042786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4957 % Double Excitation Contribution : 4.5043 % ||T1||/||T2|| : 4.6044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.686608 | | 3 7 | 1 1 | 184 | | 0.686608 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.075505 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.075505 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.060637 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.060637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7005 % Double Excitation Contribution : 5.2995 % ||T1||/||T2|| : 4.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.597136 | | 3 7 | 1 1 | 184 | | 0.597136 | | 5 1 | 1 3 | 57 | | 0.354864 | | 5 1 | 2 3 | 58 | | 0.273110 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.079783 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.079783 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.057353 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.052937 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.052937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194628 Printed all double excitations greater than 0.046041 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3464725810 9.4279985205 2 0.7031765977 19.1344085671 3 0.7376104178 20.0714004765 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.065903624220368 @@ 5 2 -198.709199607557252 @@ 5 3 -198.674765787428328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4041 % Double Excitation Contribution (+/-): 0.1260 % / 0.4699 % ||T1||/||T2|| : 12.9160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.958042 | | 5 1 | 2 3 | 58 | | -0.259594 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003290 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007567 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.009638 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.007703 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.008287 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005368 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.003102 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007418 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007418 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003429 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006162 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.012250 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.004708 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.004082 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.004082 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012515 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | 0.003796 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.005055 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.003119 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005634 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003516 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005634 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003516 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.010460 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005250 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.008791 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003325 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003325 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009973 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | 0.003606 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004174 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004777 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003844 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006232 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003621 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007909 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005229 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003959 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004762 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.006100 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003728 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003573 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003165 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004196 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003359 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | 0.004110 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004196 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003359 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | 0.004110 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003959 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004762 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.006100 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003728 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003573 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003165 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.004112 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.004614 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003122 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.006010 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.003123 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003250 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004114 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | -0.003469 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003682 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003250 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004114 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | -0.003469 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003682 | | 7 5 3 5 | 15 5 1 2 | 114 144 | (-) 28428 | -0.003245 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003787 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.005987 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003720 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003655 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005153 | | 6 6 2 6 | 8 1 1 1 | 92 168 | (-) 33158 | -0.003213 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003402 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004043 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003787 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006892 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.010354 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003720 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003655 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005153 | | 5 7 1 7 | 21 1 3 1 | 77 183 | (-) 36113 | -0.003213 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003402 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004043 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006892 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.010354 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003787 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006972 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004053 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.003940 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003413 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.008460 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003366 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004191 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.003178 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004962 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004044 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004668 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006473 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003704 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006972 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004053 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.003940 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003413 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.008460 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003366 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004191 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.003178 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004962 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004044 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004668 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006473 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.003088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0246 % Double Excitation Contribution (+/-): 0.2761 % / 67.6994 % ||T1||/||T2|| : 0.6864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.392519 | | 3 7 | 1 1 | 184 | | 0.392519 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.555908 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.555908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.113181 Printed all double excitations greater than 0.164894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4120 % Double Excitation Contribution (+/-): 0.4434 % / 3.1446 % ||T1||/||T2|| : 5.1837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.674068 | | 3 7 | 1 1 | 184 | | 0.674068 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.104654 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.104655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.196379 Printed all double excitations greater than 0.037884 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3794322914 10.3248778632 2 0.6685086027 18.1910444369 3 0.8519697402 23.1832759355 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.032943913835851 @@ 6 2 -198.743867602501240 @@ 6 3 -198.560406465055763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5783 % Double Excitation Contribution : 9.4217 % ||T1||/||T2|| : 3.1006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.926618 | | 5 2 | 2 1 | 47 | | -0.207149 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 7 2 2 | 41 22 | 4199 | -0.061515 | | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.080359 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.231254 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.062102 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.061741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.190345 Printed all double excitations greater than 0.061390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2873 % Double Excitation Contribution : 4.7127 % ||T1||/||T2|| : 4.4966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.961562 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.051511 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.103120 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.046148 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.046950 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.051687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195230 Printed all double excitations greater than 0.043418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9553 % Double Excitation Contribution : 6.0447 % ||T1||/||T2|| : 3.9425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.919401 | | 5 2 | 2 1 | 47 | | -0.278736 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.083011 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.125255 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.052956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193861 Printed all double excitations greater than 0.049172 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3475019568 9.4560092613 2 0.6536675179 17.7871979746 3 0.8407165660 22.8770614904 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.064874248405943 @@ 6 2 -198.758708687363480 @@ 6 3 -198.571659639196810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1579 % Double Excitation Contribution (+/-): 0.1911 % / 1.6510 % ||T1||/||T2|| : 7.2997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.960799 | | 5 2 | 2 1 | 47 | | -0.226797 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.036604 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.088322 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.028503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4685 % Double Excitation Contribution (+/-): 0.4403 % / 1.0912 % ||T1||/||T2|| : 8.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.973548 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.025450 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.052049 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.041494 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.025289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7437 % Double Excitation Contribution (+/-): 0.4612 % / 3.7952 % ||T1||/||T2|| : 4.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.916363 | | 5 2 | 2 1 | 47 | | -0.320462 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.043892 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.148728 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.041553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195697 Printed all double excitations greater than 0.041262 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3794322914 10.3248778632 2 0.6685086027 18.1910444369 3 0.8519697402 23.1832759355 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.032943913835851 @@ 7 2 -198.743867602501211 @@ 7 3 -198.560406465055735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5783 % Double Excitation Contribution : 9.4217 % ||T1||/||T2|| : 3.1006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.926618 | | 5 3 | 2 1 | 55 | | -0.207149 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 7 2 2 | 49 22 | 4207 | -0.061515 | | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.080359 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.231254 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.062102 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.061741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.190345 Printed all double excitations greater than 0.061390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2873 % Double Excitation Contribution : 4.7127 % ||T1||/||T2|| : 4.4966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.961562 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.051511 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.103120 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.046148 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.046950 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.051687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195230 Printed all double excitations greater than 0.043418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9553 % Double Excitation Contribution : 6.0447 % ||T1||/||T2|| : 3.9425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.919401 | | 5 3 | 2 1 | 55 | | -0.278736 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.083011 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.125255 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.052956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193861 Printed all double excitations greater than 0.049172 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3475019568 9.4560092613 2 0.6536675179 17.7871979746 3 0.8407165660 22.8770614904 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.064874248405943 @@ 7 2 -198.758708687363452 @@ 7 3 -198.571659639196810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1579 % Double Excitation Contribution (+/-): 0.1911 % / 1.6510 % ||T1||/||T2|| : 7.2997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.960799 | | 5 3 | 2 1 | 55 | | -0.226797 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.036604 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.088322 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.028503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4685 % Double Excitation Contribution (+/-): 0.4403 % / 1.0912 % ||T1||/||T2|| : 8.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.973548 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.025450 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.052049 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.041494 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.025289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7437 % Double Excitation Contribution (+/-): 0.4612 % / 3.7952 % ||T1||/||T2|| : 4.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.916363 | | 5 3 | 2 1 | 55 | | -0.320462 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.043892 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.148728 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.041553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195697 Printed all double excitations greater than 0.041262 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6992712138 19.0281376669 2 0.7732180491 21.0403334130 3 0.7769565507 21.1420632158 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.713104991398069 @@ 8 2 -198.639158156113609 @@ 8 3 -198.635419654534587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3182 % Double Excitation Contribution : 97.6818 % ||T1||/||T2|| : 0.1541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.106172 | | 3 6 | 1 1 | 71 | | -0.106172 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.669156 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.669156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.030451 Printed all double excitations greater than 0.197668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4956 % Double Excitation Contribution : 4.5044 % ||T1||/||T2|| : 4.6044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.686608 | | 3 6 | 1 1 | 71 | | 0.686608 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.075506 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.075506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2170 % Double Excitation Contribution : 5.7830 % ||T1||/||T2|| : 4.0363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.681404 | | 3 6 | 1 1 | 71 | | 0.681404 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.075023 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.075023 | | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.087975 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.087975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194131 Printed all double excitations greater than 0.048096 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7020015788 19.1024346772 2 0.7606691131 20.6988594921 3 0.7750433193 21.0900015418 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.710374626428262 @@ 8 2 -198.651707092187394 @@ 8 3 -198.637332885911178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5330 % Double Excitation Contribution (+/-): 0.2116 % / 86.2554 % ||T1||/||T2|| : 0.3956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.258183 | | 3 6 | 1 1 | 71 | | -0.258183 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.628710 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.628710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.073574 Printed all double excitations greater than 0.185975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8561 % Double Excitation Contribution (+/-): 0.4024 % / 1.7415 % ||T1||/||T2|| : 6.7560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.691028 | | 3 6 | 1 1 | 71 | | 0.691028 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.037903 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.037903 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.029544 | | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.058892 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.029544 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.058892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.029284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4391 % Double Excitation Contribution (+/-): 0.4352 % / 1.1257 % ||T1||/||T2|| : 7.9414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.696682 | | 3 6 | 1 1 | 71 | | 0.696682 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.038433 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.038433 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.030002 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.030002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024987 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.4123762052447830 Iter. 1: Coupled cluster CC3 energy : -199.4329003914284328 Iter. 2: Coupled cluster CC3 energy : -199.4317460865202065 Iter. 3: Coupled cluster CC3 energy : -199.4326253822537183 Iter. 4: Coupled cluster CC3 energy : -199.4327059140772747 Iter. 5: Coupled cluster CC3 energy : -199.4326860006106585 Iter. 6: Coupled cluster CC3 energy : -199.4326832478281233 Iter. 7: Coupled cluster CC3 energy : -199.4326860224845177 Iter. 8: Coupled cluster CC3 energy : -199.4326840417775202 Iter. 9: Coupled cluster CC3 energy : -199.4326844071894129 Iter. 10: Coupled cluster CC3 energy : -199.4326842732584737 Iter. 11: Coupled cluster CC3 energy : -199.4326843440665016 Iter. 12: Coupled cluster CC3 energy : -199.4326843466231480 CC3 energy converged to within 0.10D-07 is -199.432684346623 Final 2-norm of the CC vector function: 2.26233114D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7748967107 Total RSTAR energy: -199.4123762052 Total CC3 energy: -199.4326843466 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.895979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4602633645 12.5244032495 2 0.4766863687 12.9712959275 3 0.8948142024 24.3491330589 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.972420982109583 @@ 1 2 -198.955997977880088 @@ 1 3 -198.537870144193107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1963 % Double Excitation Contribution : 99.8037 % ||T1||/||T2|| : 0.0444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.011167 | | 3 3 | 1 1 | 97 | | -0.011167 | | 6 6 | 1 1 | 168 | | 0.026159 | | 6 6 | 2 1 | 169 | | 0.009748 | | 7 7 | 1 1 | 183 | | -0.026159 | | 7 7 | 2 1 | 184 | | -0.009748 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.603949 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.249023 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.603949 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.249023 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.229456 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.229456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.008862 Printed all double excitations greater than 0.199804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6220 % Double Excitation Contribution : 99.3780 % ||T1||/||T2|| : 0.0791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.062205 | | 6 6 | 1 1 | 168 | | -0.026422 | | 7 7 | 1 1 | 183 | | -0.026422 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.588958 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.243320 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.588958 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.243320 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.258226 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.258226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.015774 Printed all double excitations greater than 0.199377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7712 % Double Excitation Contribution : 6.2288 % ||T1||/||T2|| : 3.8800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.351083 | | 3 3 | 1 1 | 97 | | -0.351083 | | 6 6 | 1 1 | 168 | | -0.585867 | | 7 7 | 1 1 | 183 | | 0.585867 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.056232 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.056232 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.064086 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.064086 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.069931 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.069931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193671 Printed all double excitations greater than 0.049915 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= 0.894814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460301 12.525420 2 0.476720 12.972223 3 0.894813 24.349097 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.537871473074802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1963 % Double Excitation Contribution : 99.8037 % ||T1||/||T2|| : 0.0444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.011167 | | 3 3 | 1 1 | 97 | | -0.011167 | | 6 6 | 1 1 | 168 | | 0.026160 | | 6 6 | 2 1 | 169 | | 0.009748 | | 7 7 | 1 1 | 183 | | -0.026160 | | 7 7 | 2 1 | 184 | | -0.009748 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.603949 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.249023 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.603949 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.249023 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.229456 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.229456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.008862 Printed all double excitations greater than 0.199804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6220 % Double Excitation Contribution : 99.3780 % ||T1||/||T2|| : 0.0791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.062205 | | 6 6 | 1 1 | 168 | | -0.026422 | | 7 7 | 1 1 | 183 | | -0.026422 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.588958 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.243320 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.588958 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.243320 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.258226 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.258226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.015774 Printed all double excitations greater than 0.199377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7712 % Double Excitation Contribution : 6.2288 % ||T1||/||T2|| : 3.8800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.351083 | | 3 3 | 1 1 | 97 | | -0.351083 | | 6 6 | 1 1 | 168 | | -0.585867 | | 7 7 | 1 1 | 183 | | 0.585867 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.056232 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.056232 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.064086 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.064086 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.069931 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.069931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193671 Printed all double excitations greater than 0.049915 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= 0.476720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473103 12.873790 2 0.488453 13.291483 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= 0.488453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472775 12.864871 2 0.488152 13.283282 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= 0.488152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472783 12.865089 2 0.488159 13.283483 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.944525313834362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2124 % Double Excitation Contribution : 99.7876 % ||T1||/||T2|| : 0.0461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.011765 | | 3 3 | 1 1 | 97 | | -0.011765 | | 6 6 | 1 1 | 168 | | 0.027359 | | 6 6 | 2 1 | 169 | | 0.009831 | | 7 7 | 1 1 | 183 | | -0.027359 | | 7 7 | 2 1 | 184 | | -0.009831 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.600000 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.250886 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.600000 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.250886 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.236363 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.236363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.009218 Printed all double excitations greater than 0.199787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6436 % Double Excitation Contribution : 99.3564 % ||T1||/||T2|| : 0.0805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.062633 | | 6 6 | 1 1 | 168 | | -0.027550 | | 7 7 | 1 1 | 183 | | -0.027550 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.585842 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.244980 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.585842 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.244980 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.262873 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.262873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.016045 Printed all double excitations greater than 0.199355 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473211 12.876739 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473200 12.876432 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.959484179151417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2130 % Double Excitation Contribution : 99.7870 % ||T1||/||T2|| : 0.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.011780 | | 3 3 | 1 1 | 97 | | -0.011780 | | 6 6 | 1 1 | 168 | | 0.027407 | | 6 6 | 2 1 | 169 | | 0.009835 | | 7 7 | 1 1 | 183 | | -0.027407 | | 7 7 | 2 1 | 184 | | -0.009835 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.599872 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.250948 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.599872 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.250948 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.236581 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.236581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.009231 Printed all double excitations greater than 0.199787 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.886040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8340359282 22.6952720884 2 0.8737442065 23.7757893030 3 0.8825333038 24.0149528073 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.598648418376769 @@ 1 2 -198.558940140172751 @@ 1 3 -198.550151042842202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5504 % Double Excitation Contribution (+/-): 0.5043 % / 0.9453 % ||T1||/||T2|| : 8.2452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.279643 | | 2 2 | 1 1 | 82 | | -0.408724 | | 3 3 | 1 1 | 97 | | -0.408724 | | 6 6 | 1 1 | 168 | | 0.507874 | | 7 7 | 1 1 | 183 | | 0.507874 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.027049 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.027049 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.030379 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.030379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4147 % Double Excitation Contribution (+/-): 0.3528 % / 1.2325 % ||T1||/||T2|| : 7.8791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.406067 | | 3 3 | 1 1 | 97 | | 0.406067 | | 6 6 | 1 1 | 168 | | 0.568292 | | 7 7 | 1 1 | 183 | | -0.568292 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.028899 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.029656 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.029656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2310 % Double Excitation Contribution (+/-): 0.3356 % / 1.4334 % ||T1||/||T2|| : 7.4517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.866416 | | 5 5 | 1 2 | 140 | | -0.406054 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.028006 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.030418 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.041891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198223 Printed all double excitations greater than 0.026601 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= 0.882533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.834027 22.695035 2 0.873734 23.775514 3 0.882531 24.014897 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.550153086456447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5504 % Double Excitation Contribution (+/-): 0.5043 % / 0.9453 % ||T1||/||T2|| : 8.2452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.279626 | | 2 2 | 1 1 | 82 | | -0.408726 | | 3 3 | 1 1 | 97 | | -0.408726 | | 6 6 | 1 1 | 168 | | 0.507875 | | 7 7 | 1 1 | 183 | | 0.507875 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.027050 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.027050 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.030379 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.030379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4147 % Double Excitation Contribution (+/-): 0.3528 % / 1.2325 % ||T1||/||T2|| : 7.8791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.406067 | | 3 3 | 1 1 | 97 | | 0.406067 | | 6 6 | 1 1 | 168 | | 0.568292 | | 7 7 | 1 1 | 183 | | -0.568292 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.028899 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.029656 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.029656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2310 % Double Excitation Contribution (+/-): 0.3356 % / 1.4334 % ||T1||/||T2|| : 7.4517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.866421 | | 5 5 | 1 2 | 140 | | -0.406051 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.028006 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.030418 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.041891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198223 Printed all double excitations greater than 0.026601 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= 0.873734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.834005 22.694443 2 0.873733 23.775495 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.558950943037615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5504 % Double Excitation Contribution (+/-): 0.5043 % / 0.9453 % ||T1||/||T2|| : 8.2452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.279626 | | 2 2 | 1 1 | 82 | | -0.408726 | | 3 3 | 1 1 | 97 | | -0.408726 | | 6 6 | 1 1 | 168 | | 0.507875 | | 7 7 | 1 1 | 183 | | 0.507875 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.027050 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.027050 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.030379 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.030379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4159 % Double Excitation Contribution (+/-): 0.3525 % / 1.2315 % ||T1||/||T2|| : 7.8821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.406063 | | 3 3 | 1 1 | 97 | | 0.406063 | | 6 6 | 1 1 | 168 | | 0.568301 | | 7 7 | 1 1 | 183 | | -0.568301 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.028877 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.029644 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.029644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025172 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.834005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833996 22.694190 Converged root to diff. 0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.598688201994889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5571 % Double Excitation Contribution (+/-): 0.5023 % / 0.9406 % ||T1||/||T2|| : 8.2647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.279391 | | 2 2 | 1 1 | 82 | | -0.408749 | | 3 3 | 1 1 | 97 | | -0.408749 | | 6 6 | 1 1 | 168 | | 0.507985 | | 7 7 | 1 1 | 183 | | 0.507985 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026995 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.026995 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.030260 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.030260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024024 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.841833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2212443790 6.0203658013 2 0.7462858413 20.3074707579 3 0.8345290795 22.7086914164 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.211439967620066 @@ 2 2 -198.686398505330772 @@ 2 3 -198.598155267132427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2670 % Double Excitation Contribution : 6.7330 % ||T1||/||T2|| : 3.7218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.939590 | | 5 6 | 2 1 | 112 | | -0.211914 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.181138 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.069015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.193150 Printed all double excitations greater than 0.051896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9664 % Double Excitation Contribution : 7.0336 % ||T1||/||T2|| : 3.6356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.200520 | | 5 6 | 2 1 | 112 | | 0.920855 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.066597 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.106716 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.067496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192838 Printed all double excitations greater than 0.053042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2201 % Double Excitation Contribution : 11.7799 % ||T1||/||T2|| : 2.7366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.922041 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.083934 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.231872 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.090687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.187851 Printed all double excitations greater than 0.068644 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= 0.834529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221260 6.020791 2 0.746286 20.307481 3 0.834531 22.708745 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.598153281261489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2691 % Double Excitation Contribution : 6.7309 % ||T1||/||T2|| : 3.7225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.939603 | | 5 6 | 2 1 | 112 | | -0.211903 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.181104 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.069007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.193152 Printed all double excitations greater than 0.051888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9715 % Double Excitation Contribution : 7.0285 % ||T1||/||T2|| : 3.6370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.200503 | | 5 6 | 2 1 | 112 | | 0.920884 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.066566 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.106676 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.067482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192843 Printed all double excitations greater than 0.053023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2312 % Double Excitation Contribution : 11.7688 % ||T1||/||T2|| : 2.7381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.922090 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.083900 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.231737 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.090659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.187863 Printed all double excitations greater than 0.068612 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= 0.746286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221428 6.025361 2 0.746270 20.307053 Converged root to diff. 0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.686413854887604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3013 % Double Excitation Contribution : 6.6987 % ||T1||/||T2|| : 3.7321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.939798 | | 5 6 | 2 1 | 112 | | -0.211797 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.180497 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.068853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.193185 Printed all double excitations greater than 0.051764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0405 % Double Excitation Contribution : 6.9595 % ||T1||/||T2|| : 3.6563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.200302 | | 5 6 | 2 1 | 112 | | 0.921313 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.065921 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.106261 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.067309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.192915 Printed all double excitations greater than 0.052762 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222357 6.050642 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222356 6.050607 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 -199.210328616841565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4634 % Double Excitation Contribution : 6.5366 % ||T1||/||T2|| : 3.7813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.940777 | | 5 6 | 2 1 | 112 | | -0.211270 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.177441 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.068045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.193353 Printed all double excitations greater than 0.051134 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.824529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1723977840 4.6911823387 2 0.7284279667 19.8215332701 3 0.8178139953 22.2538508384 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.260286562573867 @@ 2 2 -198.704256379962629 @@ 2 3 -198.614870351321144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3562 % Double Excitation Contribution (+/-): 0.2447 % / 1.3991 % ||T1||/||T2|| : 7.7353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.960119 | | 5 6 | 2 1 | 112 | | -0.234913 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.032414 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.071816 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.031565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7724 % Double Excitation Contribution (+/-): 0.5692 % / 1.6585 % ||T1||/||T2|| : 6.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.316363 | | 5 6 | 1 1 | 111 | | 0.218376 | | 5 6 | 2 1 | 112 | | 0.901904 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.034152 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.046136 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.054635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7031 % Double Excitation Contribution (+/-): 1.1411 % / 3.1558 % ||T1||/||T2|| : 4.7194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.914040 | | 5 6 | 2 1 | 112 | | -0.269419 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.074355 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.122427 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.047653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041458 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= 0.817814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172398 4.691183 2 0.728426 19.821483 3 0.817812 22.253802 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.614872156589939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3562 % Double Excitation Contribution (+/-): 0.2447 % / 1.3991 % ||T1||/||T2|| : 7.7353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.960122 | | 5 6 | 2 1 | 112 | | -0.234902 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.032414 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.071815 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.031565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7738 % Double Excitation Contribution (+/-): 0.5688 % / 1.6575 % ||T1||/||T2|| : 6.6271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.316365 | | 5 6 | 1 1 | 111 | | 0.218354 | | 5 6 | 2 1 | 112 | | 0.901918 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.034142 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.046120 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.054618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7065 % Double Excitation Contribution (+/-): 1.1402 % / 3.1533 % ||T1||/||T2|| : 4.7213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.914051 | | 5 6 | 2 1 | 112 | | -0.269457 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.074320 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.122373 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.047639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195659 Printed all double excitations greater than 0.041442 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= 0.728426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172553 4.695416 2 0.728407 19.820971 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.704277030590589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3641 % Double Excitation Contribution (+/-): 0.2439 % / 1.3920 % ||T1||/||T2|| : 7.7543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.960199 | | 5 6 | 2 1 | 112 | | -0.234756 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.032283 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.071568 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.031499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7962 % Double Excitation Contribution (+/-): 0.5629 % / 1.6409 % ||T1||/||T2|| : 6.6615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.316229 | | 5 6 | 1 1 | 111 | | 0.218028 | | 5 6 | 2 1 | 112 | | 0.902175 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.033808 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.045891 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.054370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029690 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173403 4.718535 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173403 4.718533 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.259281432219638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4042 % Double Excitation Contribution (+/-): 0.2404 % / 1.3555 % ||T1||/||T2|| : 7.8526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.960587 | | 5 6 | 2 1 | 112 | | -0.234027 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.031670 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.070202 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.031125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025265 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.841833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2212443790 6.0203658013 2 0.7462858413 20.3074707579 3 0.8345290795 22.7086914164 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.211439967620095 @@ 3 2 -198.686398505330800 @@ 3 3 -198.598155267132398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2670 % Double Excitation Contribution : 6.7330 % ||T1||/||T2|| : 3.7218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.939590 | | 5 7 | 2 1 | 120 | | -0.211914 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.181138 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.069015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.193150 Printed all double excitations greater than 0.051896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9664 % Double Excitation Contribution : 7.0336 % ||T1||/||T2|| : 3.6356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.200520 | | 5 7 | 2 1 | 120 | | 0.920855 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.066597 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.106716 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.067496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192838 Printed all double excitations greater than 0.053042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2201 % Double Excitation Contribution : 11.7799 % ||T1||/||T2|| : 2.7366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.922041 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.083934 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.231872 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.090687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.187851 Printed all double excitations greater than 0.068644 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= 0.834529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221260 6.020791 2 0.746286 20.307481 3 0.834531 22.708745 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.598153281261460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2691 % Double Excitation Contribution : 6.7309 % ||T1||/||T2|| : 3.7225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.939603 | | 5 7 | 2 1 | 120 | | -0.211903 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.181104 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.069007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.193152 Printed all double excitations greater than 0.051888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9715 % Double Excitation Contribution : 7.0285 % ||T1||/||T2|| : 3.6370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.200503 | | 5 7 | 2 1 | 120 | | 0.920884 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.066566 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.106676 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.067482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192843 Printed all double excitations greater than 0.053023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2312 % Double Excitation Contribution : 11.7688 % ||T1||/||T2|| : 2.7381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.922090 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.083900 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.231737 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.090659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.187863 Printed all double excitations greater than 0.068612 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= 0.746286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221428 6.025361 2 0.746270 20.307053 Converged root to diff. 0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.686413854887633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3013 % Double Excitation Contribution : 6.6987 % ||T1||/||T2|| : 3.7321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.939798 | | 5 7 | 2 1 | 120 | | -0.211797 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.180497 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.068853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.193185 Printed all double excitations greater than 0.051764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0405 % Double Excitation Contribution : 6.9595 % ||T1||/||T2|| : 3.6563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.200302 | | 5 7 | 2 1 | 120 | | 0.921313 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.065921 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.106261 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.067309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.192915 Printed all double excitations greater than 0.052762 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222357 6.050642 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222356 6.050607 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 -199.210328616841593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4634 % Double Excitation Contribution : 6.5366 % ||T1||/||T2|| : 3.7813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.940777 | | 5 7 | 2 1 | 120 | | -0.211270 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.177441 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.068045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.193353 Printed all double excitations greater than 0.051134 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.824529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1723977840 4.6911823387 2 0.7284279667 19.8215332701 3 0.8178139953 22.2538508384 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.260286562573896 @@ 3 2 -198.704256379962629 @@ 3 3 -198.614870351321116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3562 % Double Excitation Contribution (+/-): 0.2447 % / 1.3991 % ||T1||/||T2|| : 7.7353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.960119 | | 5 7 | 2 1 | 120 | | -0.234913 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.071816 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.031565 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.032414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7724 % Double Excitation Contribution (+/-): 0.5692 % / 1.6585 % ||T1||/||T2|| : 6.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.316363 | | 5 7 | 1 1 | 119 | | 0.218376 | | 5 7 | 2 1 | 120 | | 0.901904 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.034152 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.046136 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.054635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7031 % Double Excitation Contribution (+/-): 1.1411 % / 3.1558 % ||T1||/||T2|| : 4.7194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.914040 | | 5 7 | 2 1 | 120 | | -0.269419 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.074355 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.122427 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.047653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041458 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= 0.817814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172398 4.691183 2 0.728426 19.821483 3 0.817812 22.253802 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.614872156589939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3562 % Double Excitation Contribution (+/-): 0.2447 % / 1.3991 % ||T1||/||T2|| : 7.7353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.960122 | | 5 7 | 2 1 | 120 | | -0.234902 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.071815 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.031565 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.032414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7738 % Double Excitation Contribution (+/-): 0.5688 % / 1.6575 % ||T1||/||T2|| : 6.6271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.316365 | | 5 7 | 1 1 | 119 | | 0.218354 | | 5 7 | 2 1 | 120 | | 0.901918 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.034142 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.046120 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.054618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7065 % Double Excitation Contribution (+/-): 1.1402 % / 3.1533 % ||T1||/||T2|| : 4.7213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.914051 | | 5 7 | 2 1 | 120 | | -0.269457 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.074320 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.122373 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.047639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195659 Printed all double excitations greater than 0.041442 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= 0.728426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172553 4.695416 2 0.728407 19.820971 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.704277030590617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3641 % Double Excitation Contribution (+/-): 0.2439 % / 1.3920 % ||T1||/||T2|| : 7.7543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.960199 | | 5 7 | 2 1 | 120 | | -0.234756 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.071568 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.031499 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.032283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7962 % Double Excitation Contribution (+/-): 0.5629 % / 1.6409 % ||T1||/||T2|| : 6.6615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.316229 | | 5 7 | 1 1 | 119 | | 0.218028 | | 5 7 | 2 1 | 120 | | 0.902175 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.033808 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.045891 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.054370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029690 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173403 4.718535 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173403 4.718533 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.259281432219638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4042 % Double Excitation Contribution (+/-): 0.2404 % / 1.3555 % ||T1||/||T2|| : 7.8526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.960587 | | 5 7 | 2 1 | 120 | | -0.234027 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.070202 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.031125 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.031670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025265 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.896154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4602574353 12.5242419076 2 0.8948138147 24.3491225089 3 0.8965328195 24.3958990072 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.972426911318536 @@ 4 2 -198.537870531895834 @@ 4 3 -198.536151527162900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1069 % Double Excitation Contribution : 99.8931 % ||T1||/||T2|| : 0.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.008237 | | 3 2 | 1 1 | 25 | | -0.008237 | | 6 7 | 1 1 | 86 | | -0.019304 | | 6 7 | 2 1 | 87 | | -0.007194 | | 7 6 | 1 1 | 71 | | -0.019304 | | 7 6 | 2 1 | 72 | | -0.007194 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.891458 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.338683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.006539 Printed all double excitations greater than 0.199893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3774 % Double Excitation Contribution : 7.6226 % ||T1||/||T2|| : 3.4812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.348529 | | 3 2 | 1 1 | 25 | | -0.348529 | | 6 7 | 1 1 | 86 | | 0.581458 | | 7 6 | 1 1 | 71 | | 0.581458 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.138846 | | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.063601 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.063601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192226 Printed all double excitations greater than 0.055218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9602 % Double Excitation Contribution : 5.0398 % ||T1||/||T2|| : 4.3407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.339307 | | 3 2 | 1 1 | 25 | | 0.339307 | | 6 7 | 1 1 | 86 | | 0.597424 | | 7 6 | 1 1 | 71 | | -0.597424 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.066540 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.066540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194895 Printed all double excitations greater than 0.044899 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= 0.896533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460245 12.523892 2 0.894814 24.349125 3 0.896533 24.395915 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.536150944305092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1069 % Double Excitation Contribution : 99.8931 % ||T1||/||T2|| : 0.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.008237 | | 3 2 | 1 1 | 25 | | -0.008237 | | 6 7 | 1 1 | 86 | | -0.019304 | | 6 7 | 2 1 | 87 | | -0.007194 | | 7 6 | 1 1 | 71 | | -0.019304 | | 7 6 | 2 1 | 72 | | -0.007194 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.891458 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.338683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.006539 Printed all double excitations greater than 0.199893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3774 % Double Excitation Contribution : 7.6226 % ||T1||/||T2|| : 3.4812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.348529 | | 3 2 | 1 1 | 25 | | -0.348529 | | 6 7 | 1 1 | 86 | | 0.581458 | | 7 6 | 1 1 | 71 | | 0.581458 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.138846 | | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.063601 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.063601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192226 Printed all double excitations greater than 0.055218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9602 % Double Excitation Contribution : 5.0398 % ||T1||/||T2|| : 4.3407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.339307 | | 3 2 | 1 1 | 25 | | 0.339307 | | 6 7 | 1 1 | 86 | | 0.597424 | | 7 6 | 1 1 | 71 | | -0.597424 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.066540 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.066540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194895 Printed all double excitations greater than 0.044899 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= 0.894814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460303 12.525481 2 0.894814 24.349115 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.537870819687470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1069 % Double Excitation Contribution : 99.8931 % ||T1||/||T2|| : 0.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.008238 | | 3 2 | 1 1 | 25 | | -0.008238 | | 6 7 | 1 1 | 86 | | -0.019302 | | 6 7 | 2 1 | 87 | | -0.007193 | | 7 6 | 1 1 | 71 | | -0.019302 | | 7 6 | 2 1 | 72 | | -0.007193 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.891458 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.338683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.006539 Printed all double excitations greater than 0.199893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3774 % Double Excitation Contribution : 7.6226 % ||T1||/||T2|| : 3.4812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.348529 | | 3 2 | 1 1 | 25 | | -0.348529 | | 6 7 | 1 1 | 86 | | 0.581458 | | 7 6 | 1 1 | 71 | | 0.581458 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.138844 | | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.063601 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.063601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192226 Printed all double excitations greater than 0.055218 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473556 12.886102 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473190 12.876147 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473200 12.876424 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.959484470998518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1162 % Double Excitation Contribution : 99.8838 % ||T1||/||T2|| : 0.0341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.008708 | | 3 2 | 1 1 | 25 | | -0.008708 | | 6 7 | 1 1 | 86 | | -0.020242 | | 6 7 | 2 1 | 87 | | -0.007265 | | 7 6 | 1 1 | 71 | | -0.020242 | | 7 6 | 2 1 | 72 | | -0.007265 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.886206 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.349507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.006819 Printed all double excitations greater than 0.199884 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.895747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4356417733 11.8544156715 2 0.8737530243 23.7760292478 3 0.8747462406 23.8030560396 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.997042573311376 @@ 4 2 -198.558931322361758 @@ 4 3 -198.557938106007072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3797 % Double Excitation Contribution (+/-): 0.1552 % / 99.4652 % ||T1||/||T2|| : 0.0617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.013254 | | 3 2 | 1 1 | 25 | | 0.013254 | | 6 7 | 1 1 | 86 | | -0.036754 | | 6 7 | 2 1 | 87 | | -0.014525 | | 7 6 | 1 1 | 71 | | 0.036754 | | 7 6 | 2 1 | 72 | | 0.014525 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.914364 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.265531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.012324 Printed all double excitations greater than 0.199620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4134 % Double Excitation Contribution (+/-): 0.3530 % / 1.2336 % ||T1||/||T2|| : 7.8759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.406093 | | 3 2 | 1 1 | 25 | | -0.406093 | | 6 7 | 1 1 | 86 | | 0.568267 | | 7 6 | 1 1 | 71 | | 0.568267 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.029666 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.029666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3664 % Double Excitation Contribution (+/-): 0.2275 % / 59.4062 % ||T1||/||T2|| : 0.8227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.336544 | | 3 2 | 1 1 | 25 | | 0.336544 | | 6 7 | 1 1 | 86 | | 0.293937 | | 7 6 | 1 1 | 71 | | -0.293937 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.203256 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.701115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.127069 Printed all double excitations greater than 0.154446 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= 0.874746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436440 11.876127 2 0.873734 23.775514 3 0.875805 23.831876 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= 0.875805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436400 11.875048 2 0.873737 23.775597 3 0.875773 23.831008 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.556910908296857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3817 % Double Excitation Contribution (+/-): 0.1551 % / 99.4632 % ||T1||/||T2|| : 0.0619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.013284 | | 3 2 | 1 1 | 25 | | 0.013284 | | 6 7 | 1 1 | 86 | | -0.036877 | | 6 7 | 2 1 | 87 | | -0.014535 | | 7 6 | 1 1 | 71 | | 0.036877 | | 7 6 | 2 1 | 72 | | 0.014535 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.914026 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.266399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.012357 Printed all double excitations greater than 0.199618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4155 % Double Excitation Contribution (+/-): 0.3526 % / 1.2320 % ||T1||/||T2|| : 7.8810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.406086 | | 3 2 | 1 1 | 25 | | -0.406086 | | 6 7 | 1 1 | 86 | | 0.568283 | | 7 6 | 1 1 | 71 | | 0.568283 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.029647 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.029647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.8849 % Double Excitation Contribution (+/-): 0.2316 % / 56.8835 % ||T1||/||T2|| : 0.8665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.343076 | | 3 2 | 1 1 | 25 | | 0.343076 | | 6 7 | 1 1 | 86 | | 0.307375 | | 7 6 | 1 1 | 71 | | -0.307375 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.198612 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.685588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.130973 Printed all double excitations greater than 0.151149 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= 0.873737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436478 11.877165 2 0.873731 23.775436 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.558953141663864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3817 % Double Excitation Contribution (+/-): 0.1551 % / 99.4632 % ||T1||/||T2|| : 0.0619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.013284 | | 3 2 | 1 1 | 25 | | 0.013284 | | 6 7 | 1 1 | 86 | | -0.036877 | | 6 7 | 2 1 | 87 | | -0.014535 | | 7 6 | 1 1 | 71 | | 0.036877 | | 7 6 | 2 1 | 72 | | 0.014535 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.914026 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.266399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.012357 Printed all double excitations greater than 0.199618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4155 % Double Excitation Contribution (+/-): 0.3526 % / 1.2320 % ||T1||/||T2|| : 7.8810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.406086 | | 3 2 | 1 1 | 25 | | -0.406086 | | 6 7 | 1 1 | 86 | | 0.568283 | | 7 6 | 1 1 | 71 | | 0.568283 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.029647 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.029647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025176 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451181 12.277253 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450736 12.265162 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450750 12.265526 Converged root to diff. -0.000013 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.981934534192163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4179 % Double Excitation Contribution (+/-): 0.1536 % / 99.4285 % ||T1||/||T2|| : 0.0648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.014057 | | 3 2 | 1 1 | 25 | | 0.014057 | | 6 7 | 1 1 | 86 | | -0.038884 | | 6 7 | 2 1 | 87 | | -0.014714 | | 7 6 | 1 1 | 71 | | 0.038884 | | 7 6 | 2 1 | 72 | | 0.014714 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.908161 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.281267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.012929 Printed all double excitations greater than 0.199582 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.848300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5905628401 16.0700323409 2 0.7724799815 21.0202495699 3 0.8426231154 22.9289413361 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.842121506567679 @@ 5 2 -198.660204365168880 @@ 5 3 -198.590061231268862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4982 % Double Excitation Contribution : 5.5018 % ||T1||/||T2|| : 4.1444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.250974 | | 3 7 | 1 1 | 184 | | -0.250974 | | 5 1 | 1 3 | 57 | | 0.882257 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.112884 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.051772 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.061817 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.061817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.194420 Printed all double excitations greater than 0.046912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1845 % Double Excitation Contribution : 6.8155 % ||T1||/||T2|| : 3.6976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.678134 | | 3 7 | 1 1 | 184 | | 0.678134 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.091342 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.091342 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.073389 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.073389 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.056296 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.056296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.193064 Printed all double excitations greater than 0.052213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1694 % Double Excitation Contribution : 9.8306 % ||T1||/||T2|| : 3.0286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.584831 | | 3 7 | 1 1 | 184 | | 0.584831 | | 5 1 | 1 3 | 57 | | 0.344716 | | 5 1 | 2 3 | 58 | | 0.251974 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.094940 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.094940 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.077409 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.065916 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.065916 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.085035 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.085035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.189915 Printed all double excitations greater than 0.062707 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= 0.842623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590591 16.070793 2 0.772480 21.020238 3 0.842627 22.929053 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.590057143450593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4997 % Double Excitation Contribution : 5.5003 % ||T1||/||T2|| : 4.1450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.251052 | | 3 7 | 1 1 | 184 | | -0.251052 | | 5 1 | 1 3 | 57 | | 0.882218 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.112873 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.051766 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.061782 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.061782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.194422 Printed all double excitations greater than 0.046905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1881 % Double Excitation Contribution : 6.8119 % ||T1||/||T2|| : 3.6987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.678149 | | 3 7 | 1 1 | 184 | | 0.678149 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.091317 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.091317 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.073359 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.073359 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.056270 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.056270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.193068 Printed all double excitations greater than 0.052199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1924 % Double Excitation Contribution : 9.8076 % ||T1||/||T2|| : 3.0325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.584926 | | 3 7 | 1 1 | 184 | | 0.584926 | | 5 1 | 1 3 | 57 | | 0.344719 | | 5 1 | 2 3 | 58 | | 0.252032 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.094909 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.094909 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.077345 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.065896 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.065896 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.084644 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.084644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.189939 Printed all double excitations greater than 0.062634 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= 0.772480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590932 16.080080 2 0.772446 21.019325 Converged root to diff. 0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.660238350167759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5220 % Double Excitation Contribution : 5.4780 % ||T1||/||T2|| : 4.1539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.252016 | | 3 7 | 1 1 | 184 | | -0.252016 | | 5 1 | 1 3 | 57 | | 0.881763 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.112769 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.051695 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.061258 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.061258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.194445 Printed all double excitations greater than 0.046810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3039 % Double Excitation Contribution : 6.6961 % ||T1||/||T2|| : 3.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.678579 | | 3 7 | 1 1 | 184 | | 0.678579 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.091021 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.091021 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.073026 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.073026 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.053226 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.053226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051754 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591751 16.102351 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591747 16.102264 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.840937002667602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5737 % Double Excitation Contribution : 5.4263 % ||T1||/||T2|| : 4.1748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.254283 | | 3 7 | 1 1 | 184 | | -0.254283 | | 5 1 | 1 3 | 57 | | 0.880676 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.112513 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.051520 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.060056 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.060056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.046589 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.737610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3492688552 9.5040890108 2 0.5474013701 14.8955489977 3 0.7359256860 20.0255565908 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.083415491445919 @@ 5 2 -198.885282976566344 @@ 5 3 -198.696758660656627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3147 % Double Excitation Contribution (+/-): 0.1387 % / 0.5466 % ||T1||/||T2|| : 12.0384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.958141 | | 5 1 | 2 3 | 58 | | -0.258289 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003374 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008320 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010601 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008110 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.008774 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005541 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007960 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007960 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003727 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006395 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.013042 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005048 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.004092 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.004092 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014439 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | 0.003960 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.005242 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006511 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003649 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006511 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003649 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.011448 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005744 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009471 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003503 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003503 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.010407 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | 0.003747 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004221 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004912 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003958 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006858 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003740 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008497 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005597 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003509 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.004094 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005512 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.007012 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003926 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003784 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004451 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003414 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | 0.004174 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004451 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003414 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | 0.004174 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003509 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.004094 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005512 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.007012 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003926 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003784 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.004085 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.004657 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003372 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.006501 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.003630 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003380 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004145 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | -0.003474 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003611 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003380 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004145 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | -0.003474 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003611 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003770 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006184 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004024 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003735 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005160 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003527 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004090 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003880 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007576 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.011230 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004024 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003735 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005160 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003527 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004090 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007576 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.011230 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003880 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008215 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004242 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | 0.003510 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004337 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003619 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009909 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003613 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004885 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.003631 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.009382 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005655 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005167 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.007006 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003934 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008215 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004242 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | 0.003510 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004337 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003619 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009909 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003613 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004885 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.003631 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.009382 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005655 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005167 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.007006 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.003311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6198 % Double Excitation Contribution (+/-): 0.1417 % / 98.2384 % ||T1||/||T2|| : 0.1283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.073896 | | 3 7 | 1 1 | 184 | | 0.073896 | | 5 1 | 1 3 | 57 | | -0.054934 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.669102 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.669102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.025455 Printed all double excitations greater than 0.198374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1940 % Double Excitation Contribution (+/-): 0.6262 % / 1.1798 % ||T1||/||T2|| : 7.3737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.681652 | | 3 7 | 1 1 | 184 | | 0.681651 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.045292 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.045292 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.034795 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.034795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026877 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= 0.735926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349271 9.504146 2 0.547441 14.896637 3 0.735919 20.025383 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.696765033588775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3147 % Double Excitation Contribution (+/-): 0.1387 % / 0.5466 % ||T1||/||T2|| : 12.0385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.958141 | | 5 1 | 2 3 | 58 | | -0.258289 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003374 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008320 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010601 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008110 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.008774 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005541 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007960 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007960 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003727 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006395 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.013042 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005048 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.004092 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.004092 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014439 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | 0.003960 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.005242 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006511 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003649 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006511 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003649 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.011448 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005744 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009471 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003503 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003503 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.010407 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | 0.003747 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004221 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004912 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003958 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006858 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003740 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008497 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005597 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003509 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.004094 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005512 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.007012 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003926 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003784 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004451 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003414 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | 0.004173 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004451 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003414 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | 0.004173 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003509 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.004094 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005512 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.007012 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003926 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003784 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.004085 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.004657 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003372 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.006501 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.003630 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003380 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004145 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | -0.003474 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003611 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003380 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004145 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | -0.003474 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003611 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003770 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006184 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004024 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003735 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005160 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003527 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004090 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003880 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007576 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.011230 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004024 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003735 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005160 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003527 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004090 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007576 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.011230 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003880 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008215 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004242 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | 0.003510 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004336 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003619 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009909 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003613 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004885 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.003631 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.009380 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005655 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005167 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.007006 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003934 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008215 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004242 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | 0.003510 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004336 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003619 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009909 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003613 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004885 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.003631 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.009380 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005655 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005167 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.007006 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.003311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6204 % Double Excitation Contribution (+/-): 0.1417 % / 98.2378 % ||T1||/||T2|| : 0.1283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.073920 | | 3 7 | 1 1 | 184 | | 0.073920 | | 5 1 | 1 3 | 57 | | -0.054926 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.669099 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.669100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.025459 Printed all double excitations greater than 0.198373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1940 % Double Excitation Contribution (+/-): 0.6262 % / 1.1798 % ||T1||/||T2|| : 7.3737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.681652 | | 3 7 | 1 1 | 184 | | 0.681651 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.045292 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.045292 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.034795 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.034795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026877 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= 0.547441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349577 9.512470 2 0.551788 15.014917 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= 0.551788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349572 9.512336 2 0.551693 15.012330 Converged root to diff. 0.000095 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.880991348080727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3180 % Double Excitation Contribution (+/-): 0.1382 % / 0.5437 % ||T1||/||T2|| : 12.0680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.958158 | | 5 1 | 2 3 | 58 | | -0.258259 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003372 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008296 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010567 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008101 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.008762 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005537 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007943 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007943 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003718 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006389 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.013023 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005038 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.004089 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.004089 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014373 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | 0.003958 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.005240 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006473 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003647 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006473 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003647 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.011425 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005728 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009450 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003498 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003498 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.010397 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | 0.003744 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004220 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004910 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003956 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006835 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003736 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008480 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005586 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003488 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.004088 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005477 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.006970 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003922 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003777 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004444 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003413 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | 0.004173 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004444 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003413 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | 0.004173 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003488 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.004088 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005477 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.006970 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003922 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003777 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.004089 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.004658 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003364 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.006487 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.003612 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003378 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004148 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | -0.003476 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003616 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003378 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004148 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | -0.003476 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003616 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003773 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006179 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004008 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003731 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005165 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003524 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004090 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003878 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007554 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.011202 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004008 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003731 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005165 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003524 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004090 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007554 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.011202 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003878 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008176 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004240 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | 0.003498 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004324 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003613 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009861 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003608 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004852 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.003620 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.009176 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005581 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005143 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006990 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003927 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008176 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004240 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | 0.003498 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004324 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003613 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009861 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003608 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004852 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.003620 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.009176 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005581 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005143 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006990 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6866 % Double Excitation Contribution (+/-): 0.1412 % / 98.1721 % ||T1||/||T2|| : 0.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.076318 | | 3 7 | 1 1 | 184 | | 0.076318 | | 5 1 | 1 3 | 57 | | -0.054121 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.668740 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.668741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.025974 Printed all double excitations greater than 0.198306 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349876 9.520614 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349876 9.520605 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.082808537829180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3212 % Double Excitation Contribution (+/-): 0.1378 % / 0.5410 % ||T1||/||T2|| : 12.0961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.958171 | | 5 1 | 2 3 | 58 | | -0.258230 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003371 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008269 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010535 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008091 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.008751 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005534 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007928 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007928 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003709 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006383 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.013002 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005029 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.004084 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.004084 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014298 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | 0.003954 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.005236 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006438 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003644 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006438 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003644 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.011395 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005712 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009428 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003492 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003492 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.010387 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | 0.003742 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004220 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004908 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003954 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006814 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003733 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008461 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005580 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003467 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.004084 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005445 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.006933 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003916 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003770 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004439 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003413 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | 0.004172 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004439 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003413 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | 0.004172 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003467 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.004084 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005445 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.006933 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003916 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003770 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.004089 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.004657 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003357 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.006471 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.003600 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003377 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004148 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | -0.003476 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003619 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003377 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004148 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | -0.003476 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003619 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003775 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006180 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003997 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003727 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005169 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003521 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004089 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003877 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007530 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.011178 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003997 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003727 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005169 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003521 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004089 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007530 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.011178 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003877 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008118 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004234 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | 0.003478 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004313 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003608 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009795 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003599 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004821 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.003601 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.009062 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005517 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005119 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006975 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003921 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008118 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004234 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | 0.003478 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004313 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003608 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009795 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003599 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004821 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.003601 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.009062 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005517 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005119 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006975 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.003296 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.851970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3669964025 9.9864801125 2 0.6675230519 18.1642262329 3 0.7925646234 21.5667804776 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.065687944108817 @@ 6 2 -198.765161294771673 @@ 6 3 -198.640119723258863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4749 % Double Excitation Contribution : 15.5251 % ||T1||/||T2|| : 2.3326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.894204 | | 5 2 | 2 1 | 47 | | -0.202997 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.101108 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.319946 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.084891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.183820 Printed all double excitations greater than 0.078804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5094 % Double Excitation Contribution : 6.4906 % ||T1||/||T2|| : 3.7956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.953570 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.059564 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.126973 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.056264 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.059031 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.062927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193401 Printed all double excitations greater than 0.050953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4879 % Double Excitation Contribution : 86.5121 % ||T1||/||T2|| : 0.3949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.214047 | | 5 2 | 1 1 | 46 | | 0.273260 | | 5 2 | 2 1 | 47 | | -0.095198 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.852586 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.198256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.073452 Printed all double excitations greater than 0.186024 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= 0.792565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367209 9.992264 2 0.667451 18.162259 3 0.794246 21.612534 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= 0.794246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367204 9.992116 2 0.667455 18.162379 3 0.794200 21.611270 Converged root to diff. 0.000046 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.638484759183115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5655 % Double Excitation Contribution : 15.4345 % ||T1||/||T2|| : 2.3407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.894708 | | 5 2 | 2 1 | 47 | | -0.202999 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.100898 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.318767 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.084655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.183919 Printed all double excitations greater than 0.078573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5472 % Double Excitation Contribution : 6.4528 % ||T1||/||T2|| : 3.8075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.953755 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.059445 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.126502 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.056023 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.058744 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.062678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193440 Printed all double excitations greater than 0.050805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7265 % Double Excitation Contribution : 86.2735 % ||T1||/||T2|| : 0.3989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.220097 | | 5 2 | 1 1 | 46 | | 0.272146 | | 5 2 | 2 1 | 47 | | -0.096751 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.851279 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.198411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.074098 Printed all double excitations greater than 0.185767 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= 0.667455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367642 10.004056 2 0.667319 18.158663 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= 0.667319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367643 10.004068 2 0.667318 18.158654 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 -198.765366078623430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7526 % Double Excitation Contribution : 15.2474 % ||T1||/||T2|| : 2.3576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.895749 | | 5 2 | 2 1 | 47 | | -0.203004 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.100470 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.316319 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.084150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.184122 Printed all double excitations greater than 0.078096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6216 % Double Excitation Contribution : 6.3784 % ||T1||/||T2|| : 3.8312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.954106 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.059200 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.125578 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.055546 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.058179 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.062199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.193516 Printed all double excitations greater than 0.050511 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368607 10.030316 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368605 10.030242 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.064079707493363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1437 % Double Excitation Contribution : 14.8563 % ||T1||/||T2|| : 2.3940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.897920 | | 5 2 | 2 1 | 47 | | -0.203017 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.099528 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.311160 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.083065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.184547 Printed all double excitations greater than 0.077088 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.840717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3409584855 9.2779523484 2 0.6534645239 17.7816742275 3 0.7193578751 19.5747235229 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.091725861130442 @@ 6 2 -198.779219822721842 @@ 6 3 -198.713326471554922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0168 % Double Excitation Contribution (+/-): 0.2098 % / 2.7735 % ||T1||/||T2|| : 5.7027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.954506 | | 5 2 | 2 1 | 47 | | -0.229023 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.046876 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.128005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8081 % Double Excitation Contribution (+/-): 0.6202 % / 1.5717 % ||T1||/||T2|| : 6.6801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.970703 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.063555 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.050794 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.031738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8806 % Double Excitation Contribution (+/-): 3.5357 % / 75.5837 % ||T1||/||T2|| : 0.5137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.233218 | | 1 6 | 6 1 | 117 | | -0.095585 | | 5 2 | 1 1 | 46 | | 0.358014 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.801682 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.191203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.091391 Printed all double excitations greater than 0.177898 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= 0.719358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341260 9.286148 2 0.653310 17.777480 3 0.723098 19.676501 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= 0.723098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341257 9.286070 2 0.653329 17.777977 3 0.722989 19.673532 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= 0.722989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341257 9.286071 2 0.653328 17.777962 3 0.722992 19.673615 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.709692288443335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0553 % Double Excitation Contribution (+/-): 0.2091 % / 2.7356 % ||T1||/||T2|| : 5.7411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.954758 | | 5 2 | 2 1 | 47 | | -0.228796 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.046639 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.126829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.034320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8411 % Double Excitation Contribution (+/-): 0.6120 % / 1.5469 % ||T1||/||T2|| : 6.7320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.970895 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.063129 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.050387 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.031445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0945 % Double Excitation Contribution (+/-): 3.5124 % / 75.3931 % ||T1||/||T2|| : 0.5170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.241774 | | 1 6 | 6 1 | 117 | | -0.096040 | | 5 2 | 1 1 | 46 | | 0.355831 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.800298 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.191496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.091857 Printed all double excitations greater than 0.177658 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= 0.653328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341419 9.290489 2 0.653236 17.775445 Converged root to diff. 0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.779448734347511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0762 % Double Excitation Contribution (+/-): 0.2088 % / 2.7150 % ||T1||/||T2|| : 5.7621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.954893 | | 5 2 | 2 1 | 47 | | -0.228682 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.046523 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.126176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197055 Printed all double excitations greater than 0.034198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8575 % Double Excitation Contribution (+/-): 0.6080 % / 1.5345 % ||T1||/||T2|| : 6.7583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.970974 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.029280 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.062917 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.050190 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.031296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197846 Printed all double excitations greater than 0.029275 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342128 9.309773 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342128 9.309781 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.090556184782571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1601 % Double Excitation Contribution (+/-): 0.2075 % / 2.6325 % ||T1||/||T2|| : 5.8491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.955440 | | 5 2 | 2 1 | 47 | | -0.228191 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.046000 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.123561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033704 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.851970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3669964025 9.9864801125 2 0.6675230519 18.1642262329 3 0.7925646234 21.5667804776 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.065687944108817 @@ 7 2 -198.765161294771673 @@ 7 3 -198.640119723258863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4749 % Double Excitation Contribution : 15.5251 % ||T1||/||T2|| : 2.3326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.894204 | | 5 3 | 2 1 | 55 | | -0.202997 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.101108 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.319946 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.084891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.183820 Printed all double excitations greater than 0.078804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5094 % Double Excitation Contribution : 6.4906 % ||T1||/||T2|| : 3.7956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.953570 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.059564 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.126973 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.056264 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.059031 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.062927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193401 Printed all double excitations greater than 0.050953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4879 % Double Excitation Contribution : 86.5121 % ||T1||/||T2|| : 0.3949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.214047 | | 5 3 | 1 1 | 54 | | 0.273260 | | 5 3 | 2 1 | 55 | | -0.095198 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.852586 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.198256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.073452 Printed all double excitations greater than 0.186024 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= 0.792565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367209 9.992264 2 0.667451 18.162259 3 0.794246 21.612534 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= 0.794246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367204 9.992116 2 0.667455 18.162379 3 0.794200 21.611270 Converged root to diff. 0.000046 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.638484759183115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5655 % Double Excitation Contribution : 15.4345 % ||T1||/||T2|| : 2.3407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.894708 | | 5 3 | 2 1 | 55 | | -0.202999 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.100898 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.318767 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.084655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.183919 Printed all double excitations greater than 0.078573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5472 % Double Excitation Contribution : 6.4528 % ||T1||/||T2|| : 3.8075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.953755 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.059445 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.126502 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.056023 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.058744 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.062678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193440 Printed all double excitations greater than 0.050805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7265 % Double Excitation Contribution : 86.2735 % ||T1||/||T2|| : 0.3989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.220097 | | 5 3 | 1 1 | 54 | | 0.272146 | | 5 3 | 2 1 | 55 | | -0.096751 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.851279 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.198411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.074098 Printed all double excitations greater than 0.185767 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= 0.667455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367642 10.004056 2 0.667319 18.158663 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= 0.667319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367643 10.004068 2 0.667318 18.158654 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 -198.765366078623430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7526 % Double Excitation Contribution : 15.2474 % ||T1||/||T2|| : 2.3576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.895749 | | 5 3 | 2 1 | 55 | | -0.203004 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.100470 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.316319 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.084150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.184122 Printed all double excitations greater than 0.078096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6216 % Double Excitation Contribution : 6.3784 % ||T1||/||T2|| : 3.8312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.954106 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.059200 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.125578 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.055546 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.058179 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.062199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.193516 Printed all double excitations greater than 0.050511 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368607 10.030316 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368605 10.030242 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.064079707493363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1437 % Double Excitation Contribution : 14.8563 % ||T1||/||T2|| : 2.3940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.897920 | | 5 3 | 2 1 | 55 | | -0.203017 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.099528 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.311160 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.083065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.184547 Printed all double excitations greater than 0.077088 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.840717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3409584855 9.2779523484 2 0.6534645239 17.7816742275 3 0.7193578751 19.5747235229 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.091725861130442 @@ 7 2 -198.779219822721842 @@ 7 3 -198.713326471554950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0168 % Double Excitation Contribution (+/-): 0.2098 % / 2.7735 % ||T1||/||T2|| : 5.7027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.954506 | | 5 3 | 2 1 | 55 | | -0.229023 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.046876 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.128005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8081 % Double Excitation Contribution (+/-): 0.6202 % / 1.5717 % ||T1||/||T2|| : 6.6801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.970703 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.063555 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.050794 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.031738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8806 % Double Excitation Contribution (+/-): 3.5357 % / 75.5837 % ||T1||/||T2|| : 0.5137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.233218 | | 1 7 | 6 1 | 125 | | -0.095585 | | 5 3 | 1 1 | 54 | | 0.358014 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.801682 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.191203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.091391 Printed all double excitations greater than 0.177898 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= 0.719358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341260 9.286148 2 0.653310 17.777480 3 0.723098 19.676501 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= 0.723098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341257 9.286070 2 0.653329 17.777977 3 0.722989 19.673532 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= 0.722989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341257 9.286071 2 0.653328 17.777962 3 0.722992 19.673615 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.709692288443364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0553 % Double Excitation Contribution (+/-): 0.2091 % / 2.7356 % ||T1||/||T2|| : 5.7411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.954758 | | 5 3 | 2 1 | 55 | | -0.228796 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.046639 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.126829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.034320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8411 % Double Excitation Contribution (+/-): 0.6120 % / 1.5469 % ||T1||/||T2|| : 6.7320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.970895 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.063129 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.050387 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.031445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0945 % Double Excitation Contribution (+/-): 3.5124 % / 75.3931 % ||T1||/||T2|| : 0.5170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.241774 | | 1 7 | 6 1 | 125 | | -0.096040 | | 5 3 | 1 1 | 54 | | 0.355831 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.800298 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.191496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.091857 Printed all double excitations greater than 0.177658 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= 0.653328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341419 9.290489 2 0.653236 17.775445 Converged root to diff. 0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.779448734347540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0762 % Double Excitation Contribution (+/-): 0.2088 % / 2.7150 % ||T1||/||T2|| : 5.7621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.954893 | | 5 3 | 2 1 | 55 | | -0.228682 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.046523 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.126176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197055 Printed all double excitations greater than 0.034198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8575 % Double Excitation Contribution (+/-): 0.6080 % / 1.5345 % ||T1||/||T2|| : 6.7583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.970974 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.029280 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.062917 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.050190 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.031296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197846 Printed all double excitations greater than 0.029275 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342128 9.309773 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342128 9.309781 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.090556184782571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1601 % Double Excitation Contribution (+/-): 0.2075 % / 2.6325 % ||T1||/||T2|| : 5.8491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.955440 | | 5 3 | 2 1 | 55 | | -0.228191 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.046000 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.123561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033704 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.776957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5398162893 14.6891484507 2 0.7724474029 21.0193630623 3 0.7757725381 21.1098445928 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.892868057332805 @@ 8 2 -198.660236943722225 @@ 8 3 -198.656911808559357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2439 % Double Excitation Contribution : 99.7561 % ||T1||/||T2|| : 0.0494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.031565 | | 3 6 | 1 1 | 71 | | -0.031565 | | 6 3 | 1 1 | 40 | | 0.011257 | | 7 2 | 1 1 | 25 | | -0.011257 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.674265 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.674265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.009876 Printed all double excitations greater than 0.199756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2972 % Double Excitation Contribution : 6.7028 % ||T1||/||T2|| : 3.7308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.678557 | | 3 6 | 1 1 | 71 | | 0.678557 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.091037 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.091037 | | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.053384 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.053384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193181 Printed all double excitations greater than 0.051779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0699 % Double Excitation Contribution : 5.9301 % ||T1||/||T2|| : 3.9829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.681105 | | 3 6 | 1 1 | 71 | | 0.681105 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.091734 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.091734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193979 Printed all double excitations greater than 0.048704 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= 0.775773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539845 14.689940 2 0.772445 21.019305 3 0.775770 21.109772 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.656914470898784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2439 % Double Excitation Contribution : 99.7561 % ||T1||/||T2|| : 0.0495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.031571 | | 3 6 | 1 1 | 71 | | -0.031571 | | 6 3 | 1 1 | 40 | | 0.011256 | | 7 2 | 1 1 | 25 | | -0.011256 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.674265 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.674265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.009878 Printed all double excitations greater than 0.199756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2972 % Double Excitation Contribution : 6.7028 % ||T1||/||T2|| : 3.7308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.678557 | | 3 6 | 1 1 | 71 | | 0.678557 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.091037 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.091037 | | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.053384 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.053384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193181 Printed all double excitations greater than 0.051779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0699 % Double Excitation Contribution : 5.9301 % ||T1||/||T2|| : 3.9828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.681104 | | 3 6 | 1 1 | 71 | | 0.681104 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.091734 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.091734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193979 Printed all double excitations greater than 0.048704 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= 0.772445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539927 14.692162 2 0.772447 21.019355 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.660237248251093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2439 % Double Excitation Contribution : 99.7561 % ||T1||/||T2|| : 0.0495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.031571 | | 3 6 | 1 1 | 71 | | -0.031571 | | 6 3 | 1 1 | 40 | | 0.011256 | | 7 2 | 1 1 | 25 | | -0.011256 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.674265 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.674265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.009878 Printed all double excitations greater than 0.199756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2999 % Double Excitation Contribution : 6.7001 % ||T1||/||T2|| : 3.7316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.678568 | | 3 6 | 1 1 | 71 | | 0.678568 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.091018 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.091018 | | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.053365 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.053365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193184 Printed all double excitations greater than 0.051769 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545393 14.840909 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.545393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545270 14.837559 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.545270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545273 14.837635 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.887411282273348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2597 % Double Excitation Contribution : 99.7403 % ||T1||/||T2|| : 0.0510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.032720 | | 3 6 | 1 1 | 71 | | -0.032720 | | 6 3 | 1 1 | 40 | | 0.011417 | | 7 2 | 1 1 | 25 | | -0.011417 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.674037 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.674037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.010192 Printed all double excitations greater than 0.199740 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.775043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5434037907 14.7867693298 2 0.7595416898 20.6681807448 3 0.7692925293 20.9335145839 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.889280555926035 @@ 8 2 -198.673142656815543 @@ 8 3 -198.663391817351652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0767 % Double Excitation Contribution (+/-): 0.1491 % / 98.7742 % ||T1||/||T2|| : 0.1043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.067319 | | 3 6 | 1 1 | 71 | | -0.067319 | | 6 3 | 1 1 | 40 | | -0.021382 | | 7 2 | 1 1 | 25 | | -0.021382 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.671054 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.671054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.020752 Printed all double excitations greater than 0.198920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9893 % Double Excitation Contribution (+/-): 0.5598 % / 1.4509 % ||T1||/||T2|| : 6.9811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.691939 | | 3 6 | 1 1 | 71 | | 0.691939 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.046235 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.046235 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.036080 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.036080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5418 % Double Excitation Contribution (+/-): 0.5919 % / 9.8662 % ||T1||/||T2|| : 2.9261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.663241 | | 3 6 | 1 1 | 71 | | 0.663241 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.194191 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.194191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189253 Printed all double excitations greater than 0.064678 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= 0.769293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543543 14.790565 2 0.759517 20.667517 3 0.769406 20.936615 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= 0.769406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543541 14.790490 2 0.759518 20.667530 3 0.769406 20.936614 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.663277908290581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0785 % Double Excitation Contribution (+/-): 0.1492 % / 98.7724 % ||T1||/||T2|| : 0.1044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.067390 | | 3 6 | 1 1 | 71 | | -0.067390 | | 6 3 | 1 1 | 40 | | -0.021372 | | 7 2 | 1 1 | 25 | | -0.021372 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.671047 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.671047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.020770 Printed all double excitations greater than 0.198919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9893 % Double Excitation Contribution (+/-): 0.5598 % / 1.4510 % ||T1||/||T2|| : 6.9809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.691939 | | 3 6 | 1 1 | 71 | | 0.691939 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.046235 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.046235 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.036080 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.036080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8539 % Double Excitation Contribution (+/-): 0.5926 % / 9.5536 % ||T1||/||T2|| : 2.9759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.664425 | | 3 6 | 1 1 | 71 | | 0.664425 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.190486 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.190486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.189583 Printed all double excitations greater than 0.063706 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= 0.759518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543782 14.797048 2 0.759526 20.667747 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.673158613856941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0815 % Double Excitation Contribution (+/-): 0.1491 % / 98.7694 % ||T1||/||T2|| : 0.1046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.067493 | | 3 6 | 1 1 | 71 | | -0.067493 | | 6 3 | 1 1 | 40 | | -0.021391 | | 7 2 | 1 1 | 25 | | -0.021391 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.671032 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.671032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.020799 Printed all double excitations greater than 0.198916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9915 % Double Excitation Contribution (+/-): 0.5590 % / 1.4495 % ||T1||/||T2|| : 6.9848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.691951 | | 3 6 | 1 1 | 71 | | 0.691951 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.046208 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.046208 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.036054 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.036054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028344 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548808 14.933817 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548696 14.930775 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548698 14.930842 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.883985981448092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1479 % Double Excitation Contribution (+/-): 0.1485 % / 98.7036 % ||T1||/||T2|| : 0.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.069807 | | 3 6 | 1 1 | 71 | | -0.069807 | | 6 3 | 1 1 | 40 | | -0.021614 | | 7 2 | 1 1 | 25 | | -0.021614 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.670650 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.670650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.021428 Printed all double excitations greater than 0.198849 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7748967107 Total MP2 energy: -199.4113073776 Total CC2 energy: -199.4182870418 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8887207 | 24.18332 | 195051.643 | 95.91 | | ^1Ag | 2 | 0.9077234 | 24.70041 | 199222.259 | 95.72 | | ^1Ag | 3 | 0.9111954 | 24.79489 | 199984.275 | 93.68 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8331522 | 22.67122 | 182855.769 | 98.94 | | ^3Ag | 2 | 0.8694964 | 23.66020 | 190832.396 | 98.68 | | ^3Ag | 3 | 0.8886420 | 24.18118 | 195034.371 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2270203 | 6.17754 | 49825.194 | 96.17 | | ^1B3u | 2 | 0.7346658 | 19.99127 | 161240.510 | 94.62 | | ^1B3u | 3 | 0.8227303 | 22.38763 | 180568.437 | 93.23 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1771178 | 4.81962 | 38872.858 | 98.88 | | ^3B3u | 2 | 0.7202973 | 19.60029 | 158086.984 | 98.17 | | ^3B3u | 3 | 0.8052813 | 21.91282 | 176738.808 | 97.21 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2270203 | 6.17754 | 49825.194 | 96.17 | | ^1B2u | 2 | 0.7346658 | 19.99127 | 161240.510 | 94.62 | | ^1B2u | 3 | 0.8227303 | 22.38763 | 180568.437 | 93.23 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1771178 | 4.81962 | 38872.858 | 98.88 | | ^3B2u | 2 | 0.7202973 | 19.60029 | 158086.984 | 98.17 | | ^3B2u | 3 | 0.8052813 | 21.91282 | 176738.808 | 97.21 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8887204 | 24.18331 | 195051.587 | 95.54 | | ^1B1g | 2 | 0.8888300 | 24.18630 | 195075.643 | 95.82 | | ^1B1g | 3 | 0.9240187 | 25.14383 | 202798.661 | 92.81 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8694963 | 23.66020 | 190832.369 | 98.68 | | ^3B1g | 2 | 0.8892705 | 24.19828 | 195172.313 | 98.38 | | ^3B1g | 3 | 0.9201866 | 25.03955 | 201957.609 | 96.83 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5996404 | 16.31705 | 131605.855 | 96.59 | | ^1B1u | 2 | 0.7610984 | 20.71054 | 167041.785 | 95.11 | | ^1B1u | 3 | 0.8267204 | 22.49621 | 181444.151 | 94.29 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3598389 | 9.79172 | 78975.518 | 99.48 | | ^3B1u | 2 | 0.7269291 | 19.78075 | 159542.495 | 98.44 | | ^3B1u | 3 | 0.7482431 | 20.36073 | 164220.368 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3926257 | 10.68389 | 86171.387 | 94.77 | | ^1B2g | 2 | 0.6545827 | 17.81210 | 143664.295 | 94.90 | | ^1B2g | 3 | 0.8426897 | 22.93075 | 184949.017 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3536375 | 9.62296 | 77614.452 | 98.66 | | ^3B2g | 2 | 0.6420729 | 17.47169 | 140918.704 | 98.15 | | ^3B2g | 3 | 0.8380008 | 22.80316 | 183919.921 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3926257 | 10.68389 | 86171.387 | 94.77 | | ^1B3g | 2 | 0.6545827 | 17.81210 | 143664.295 | 94.90 | | ^1B3g | 3 | 0.8426897 | 22.93075 | 184949.017 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3536375 | 9.62296 | 77614.452 | 98.66 | | ^3B3g | 2 | 0.6420729 | 17.47169 | 140918.704 | 98.15 | | ^3B3g | 3 | 0.8380008 | 22.80316 | 183919.921 | 98.30 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7611003 | 20.71059 | 167042.202 | 95.11 | | ^1Au | 2 | 0.7629900 | 20.76202 | 167456.956 | 95.26 | | ^1Au | 3 | 1.0511502 | 28.60325 | 230700.798 | 93.33 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7482463 | 20.36082 | 164221.086 | 98.24 | | ^3Au | 2 | 0.7632453 | 20.76896 | 167512.971 | 98.09 | | ^3Au | 3 | 1.0436478 | 28.39910 | 229054.221 | 97.27 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5295663549 2 ^1Ag -198.5105636300 3 ^1Ag -198.5070916312 1 ^3Ag -198.5851348464 2 ^3Ag -198.5487906618 3 ^3Ag -198.5296450544 1 ^1B3u -199.1912667515 2 ^1B3u -198.6836212131 3 ^1B3u -198.5955566996 1 ^3B3u -199.2411692666 2 ^3B3u -198.6979897353 3 ^3B3u -198.6130057740 1 ^1B2u -199.1912667515 2 ^1B2u -198.6836212131 3 ^1B2u -198.5955566996 1 ^3B2u -199.2411692666 2 ^3B2u -198.6979897353 3 ^3B2u -198.6130057740 1 ^1B1g -198.5295666139 2 ^1B1g -198.5294570040 3 ^1B1g -198.4942683466 1 ^3B1g -198.5487907851 2 ^3B1g -198.5290165451 3 ^3B1g -198.4981004590 1 ^1B1u -198.8186466391 2 ^1B1u -198.6571886597 3 ^1B1u -198.5915666536 1 ^3B1u -199.0584481010 2 ^3B1u -198.6913579428 3 ^3B1u -198.6700439829 1 ^1B2g -199.0256613082 2 ^1B2g -198.7637043448 3 ^1B2g -198.5755973057 1 ^3B2g -199.0646495770 2 ^3B2g -198.7762141752 3 ^3B2g -198.5802862122 1 ^1B3g -199.0256613082 2 ^1B3g -198.7637043448 3 ^1B3g -198.5755973057 1 ^3B3g -199.0646495770 2 ^3B3g -198.7762141752 3 ^3B3g -198.5802862122 1 ^1Au -198.6571867614 2 ^1Au -198.6552970015 3 ^1Au -198.3671368521 1 ^3Au -198.6700407115 2 ^3Au -198.6550417775 3 ^3Au -198.3746392120 Total SCF energy: -198.7748967107 Total RSTAR energy: -199.4182870418 Total CCSD energy: -199.4123762052 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6414573 | 17.45494 | 140783.592 | 0.58 | | ^1Ag | 2 | 0.6497421 | 17.68038 | 142601.906 | 1.43 | | ^1Ag | 3 | 0.8959790 | 24.38083 | 196644.666 | 96.17 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8330359 | 22.66806 | 182830.241 | 98.94 | | ^3Ag | 2 | 0.8733420 | 23.76485 | 191676.416 | 98.83 | | ^3Ag | 3 | 0.8860398 | 24.11037 | 194463.253 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2244810 | 6.10844 | 49267.890 | 94.94 | | ^1B3u | 2 | 0.7489570 | 20.38016 | 164377.052 | 95.11 | | ^1B3u | 3 | 0.8418331 | 22.90744 | 184761.006 | 92.69 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1738341 | 4.73027 | 38152.171 | 98.72 | | ^3B3u | 2 | 0.7305386 | 19.87897 | 160334.695 | 98.48 | | ^3B3u | 3 | 0.8245294 | 22.43659 | 180963.283 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2244810 | 6.10844 | 49267.890 | 94.94 | | ^1B2u | 2 | 0.7489570 | 20.38016 | 164377.052 | 95.11 | | ^1B2u | 3 | 0.8418331 | 22.90744 | 184761.006 | 92.69 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1738341 | 4.73027 | 38152.171 | 98.72 | | ^3B2u | 2 | 0.7305386 | 19.87897 | 160334.695 | 98.48 | | ^3B2u | 3 | 0.8245294 | 22.43659 | 180963.283 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6414574 | 17.45494 | 140783.618 | 0.31 | | ^1B1g | 2 | 0.8959794 | 24.38084 | 196644.750 | 95.73 | | ^1B1g | 3 | 0.8961545 | 24.38560 | 196683.168 | 96.23 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6250433 | 17.00829 | 137181.151 | 1.14 | | ^3B1g | 2 | 0.8733421 | 23.76485 | 191676.432 | 98.83 | | ^3B1g | 3 | 0.8957471 | 24.37452 | 196593.764 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5983381 | 16.28161 | 131320.041 | 95.65 | | ^1B1u | 2 | 0.7732192 | 21.04036 | 169701.998 | 95.50 | | ^1B1u | 3 | 0.8483001 | 23.08342 | 186180.355 | 94.70 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3464726 | 9.42800 | 76041.941 | 99.40 | | ^3B1u | 2 | 0.7031766 | 19.13441 | 154329.423 | 32.02 | | ^3B1u | 3 | 0.7376104 | 20.07140 | 161886.773 | 96.41 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3794323 | 10.32488 | 83275.762 | 90.58 | | ^1B2g | 2 | 0.6685086 | 18.19104 | 146720.678 | 95.29 | | ^1B2g | 3 | 0.8519697 | 23.18328 | 186985.743 | 93.96 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3475020 | 9.45601 | 76267.863 | 98.16 | | ^3B2g | 2 | 0.6536675 | 17.78720 | 143463.436 | 98.47 | | ^3B2g | 3 | 0.8407166 | 22.87706 | 184515.957 | 95.74 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3794323 | 10.32488 | 83275.762 | 90.58 | | ^1B3g | 2 | 0.6685086 | 18.19104 | 146720.678 | 95.29 | | ^1B3g | 3 | 0.8519697 | 23.18328 | 186985.743 | 93.96 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3475020 | 9.45601 | 76267.863 | 98.16 | | ^3B3g | 2 | 0.6536675 | 17.78720 | 143463.436 | 98.47 | | ^3B3g | 3 | 0.8407166 | 22.87706 | 184515.957 | 95.74 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6992712 | 19.02814 | 153472.290 | 2.32 | | ^1Au | 2 | 0.7732180 | 21.04033 | 169701.745 | 95.50 | | ^1Au | 3 | 0.7769566 | 21.14206 | 170522.251 | 94.22 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7020016 | 19.10243 | 154071.536 | 13.53 | | ^3Au | 2 | 0.7606691 | 20.69886 | 166947.572 | 97.86 | | ^3Au | 3 | 0.7750433 | 21.09000 | 170102.345 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7709189548 2 ^1Ag -198.7626341077 3 ^1Ag -198.5163971721 1 ^3Ag -198.5793403262 2 ^3Ag -198.5390341842 3 ^3Ag -198.5263364211 1 ^1B3u -199.1878951778 2 ^1B3u -198.6634192402 3 ^1B3u -198.5705431122 1 ^3B3u -199.2385421206 2 ^3B3u -198.6818375759 3 ^3B3u -198.5878468132 1 ^1B2u -199.1878951778 2 ^1B2u -198.6634192402 3 ^1B2u -198.5705431122 1 ^3B2u -199.2385421206 2 ^3B2u -198.6818375759 3 ^3B2u -198.5878468132 1 ^1B1g -198.7709188374 2 ^1B1g -198.5163967888 3 ^1B1g -198.5162217431 1 ^3B1g -198.7873328864 2 ^3B1g -198.5390341119 3 ^3B1g -198.5166290977 1 ^1B1u -198.8140380680 2 ^1B1u -198.6391570044 3 ^1B1u -198.5640760826 1 ^3B1u -199.0659036242 2 ^3B1u -198.7091996076 3 ^3B1u -198.6747657874 1 ^1B2g -199.0329439138 2 ^1B2g -198.7438676025 3 ^1B2g -198.5604064651 1 ^3B2g -199.0648742484 2 ^3B2g -198.7587086874 3 ^3B2g -198.5716596392 1 ^1B3g -199.0329439138 2 ^1B3g -198.7438676025 3 ^1B3g -198.5604064651 1 ^3B3g -199.0648742484 2 ^3B3g -198.7587086874 3 ^3B3g -198.5716596392 1 ^1Au -198.7131049914 2 ^1Au -198.6391581561 3 ^1Au -198.6354196545 1 ^3Au -198.7103746264 2 ^3Au -198.6517070922 3 ^3Au -198.6373328859 Total SCF energy: -198.7748967107 Total RSTAR energy: -199.4123762052 Total CC3 energy: -199.4326843466 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4732002 | 12.87643 | 103855.431 | 0.21 | | ^1Ag | 2 | 0.4881590 | 13.28348 | 107138.523 | 0.64 | | ^1Ag | 3 | 0.8948129 | 24.34910 | 196388.724 | 93.77 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8339961 | 22.69419 | 183040.995 | 98.56 | | ^3Ag | 2 | 0.8737334 | 23.77550 | 191762.315 | 98.42 | | ^3Ag | 3 | 0.8825313 | 24.01490 | 193693.221 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2223557 | 6.05061 | 48801.441 | 93.46 | | ^1B3u | 2 | 0.7462705 | 20.30705 | 163787.440 | 93.04 | | ^1B3u | 3 | 0.8345311 | 22.70875 | 183158.396 | 88.23 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1734029 | 4.71853 | 38057.540 | 98.40 | | ^3B3u | 2 | 0.7284073 | 19.82097 | 159866.926 | 97.80 | | ^3B3u | 3 | 0.8178122 | 22.25380 | 179489.027 | 95.71 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2223557 | 6.05061 | 48801.441 | 93.46 | | ^1B2u | 2 | 0.7462705 | 20.30705 | 163787.440 | 93.04 | | ^1B2u | 3 | 0.8345311 | 22.70875 | 183158.396 | 88.23 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1734029 | 4.71853 | 38057.540 | 98.40 | | ^3B2u | 2 | 0.7284073 | 19.82097 | 159866.926 | 97.80 | | ^3B2u | 3 | 0.8178122 | 22.25380 | 179489.027 | 95.71 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4731999 | 12.87642 | 103855.367 | 0.12 | | ^1B1g | 2 | 0.8948135 | 24.34911 | 196388.867 | 92.38 | | ^1B1g | 3 | 0.8965334 | 24.39591 | 196766.336 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4507498 | 12.26553 | 98928.148 | 0.42 | | ^3B1g | 2 | 0.8737312 | 23.77544 | 191761.832 | 98.42 | | ^3B1g | 3 | 0.8757734 | 23.83101 | 192210.051 | 42.88 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5917473 | 16.10226 | 129873.529 | 94.57 | | ^1B1u | 2 | 0.7724460 | 21.01932 | 169532.299 | 93.30 | | ^1B1u | 3 | 0.8426272 | 22.92905 | 184935.293 | 90.19 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3498758 | 9.52061 | 76788.863 | 99.32 | | ^3B1u | 2 | 0.5516930 | 15.01233 | 121082.616 | 1.69 | | ^3B1u | 3 | 0.7359193 | 20.02538 | 161515.618 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3686046 | 10.03024 | 80899.367 | 85.14 | | ^1B2g | 2 | 0.6673183 | 18.15865 | 146459.430 | 93.62 | | ^1B2g | 3 | 0.7941996 | 21.61127 | 174306.660 | 13.73 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3421282 | 9.30978 | 75088.452 | 97.16 | | ^3B2g | 2 | 0.6532356 | 17.77545 | 143368.644 | 97.86 | | ^3B2g | 3 | 0.7229921 | 19.67361 | 158678.414 | 21.09 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3686046 | 10.03024 | 80899.367 | 85.14 | | ^1B3g | 2 | 0.6673183 | 18.15865 | 146459.430 | 93.62 | | ^1B3g | 3 | 0.7941996 | 21.61127 | 174306.660 | 13.73 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3421282 | 9.30978 | 75088.452 | 97.16 | | ^3B3g | 2 | 0.6532356 | 17.77545 | 143368.644 | 97.86 | | ^3B3g | 3 | 0.7229921 | 19.67361 | 158678.414 | 21.09 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5452731 | 14.83763 | 119673.604 | 0.26 | | ^1Au | 2 | 0.7724471 | 21.01935 | 169532.541 | 93.30 | | ^1Au | 3 | 0.7757699 | 21.10977 | 170261.806 | 94.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5486984 | 14.93084 | 120425.370 | 1.15 | | ^3Au | 2 | 0.7595257 | 20.66775 | 166696.629 | 97.99 | | ^3Au | 3 | 0.7694064 | 20.93661 | 168865.193 | 89.85 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9594841792 2 ^1Ag -198.9445253138 3 ^1Ag -198.5378714731 1 ^3Ag -198.5986882020 2 ^3Ag -198.5589509430 3 ^3Ag -198.5501530865 1 ^1B3u -199.2103286168 2 ^1B3u -198.6864138549 3 ^1B3u -198.5981532813 1 ^3B3u -199.2592814322 2 ^3B3u -198.7042770306 3 ^3B3u -198.6148721566 1 ^1B2u -199.2103286168 2 ^1B2u -198.6864138549 3 ^1B2u -198.5981532813 1 ^3B2u -199.2592814322 2 ^3B2u -198.7042770306 3 ^3B2u -198.6148721566 1 ^1B1g -198.9594844710 2 ^1B1g -198.5378708197 3 ^1B1g -198.5361509443 1 ^3B1g -198.9819345342 2 ^3B1g -198.5589531417 3 ^3B1g -198.5569109083 1 ^1B1u -198.8409370027 2 ^1B1u -198.6602383502 3 ^1B1u -198.5900571435 1 ^3B1u -199.0828085378 2 ^3B1u -198.8809913481 3 ^3B1u -198.6967650336 1 ^1B2g -199.0640797075 2 ^1B2g -198.7653660786 3 ^1B2g -198.6384847592 1 ^3B2g -199.0905561848 2 ^3B2g -198.7794487343 3 ^3B2g -198.7096922884 1 ^1B3g -199.0640797075 2 ^1B3g -198.7653660786 3 ^1B3g -198.6384847592 1 ^3B3g -199.0905561848 2 ^3B3g -198.7794487343 3 ^3B3g -198.7096922884 1 ^1Au -198.8874112823 2 ^1Au -198.6602372483 3 ^1Au -198.6569144709 1 ^3Au -198.8839859814 2 ^3Au -198.6731586139 3 ^3Au -198.6632779083 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 164259.504 41168.701 Date and time (Linux) : Thu Jan 23 07:28:13 2020 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 45 hours 37 minutes 43 seconds Total wall time used in DALTON: 11 hours 26 minutes 10 seconds Date and time (Linux) : Thu Jan 23 07:28:13 2020 Host name : nazare014.cluster