************************************************************************ *************** 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 19:59:33 2020 Host name : nazare034.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 1.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.50000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.660047 0.000000 1.000000 0.000000 IC 2.660047 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 189988.73 MHz ( 6.337342 cm-1) @ Nuclear repulsion energy : 81.000000000000 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 2.83 seconds Total CPU time used in HERMIT: 3.00 seconds Total wall time used in HERMIT: 1.19 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 -26.837574 -2.327337 -0.439606 Huckel EHT eigenvalues for symmetry : 2 -1.061929 Huckel EHT eigenvalues for symmetry : 3 -1.061929 Huckel EHT eigenvalues for symmetry : 5 -26.486890 -1.188662 -0.090331 Huckel EHT eigenvalues for symmetry : 6 -0.398071 Huckel EHT eigenvalues for symmetry : 7 -0.398071 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 19:59:34 2020 Host name : nazare034.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 0.19 seconds WALL time used in FORMSUP is 0.19 seconds @ 1 -189.493984745 1.12D+01 -1.89D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.886136 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -191.923944480 3.07D+00 -2.43D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.868847 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -192.199456137 1.43D+00 -2.76D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.903363 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -192.250222850 1.79D-01 -5.08D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891797 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -192.252882039 4.96D-02 -2.66D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.892726 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -192.253009197 4.86D-03 -1.27D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.892418 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -192.253010524 1.05D-03 -1.33D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.892445 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -192.253010554 4.80D-05 -2.99D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.892437 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -192.253010554 3.92D-06 -7.27D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.892437 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 10 -192.253010554 3.51D-07 -5.68D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -192.253010554479 3.51D-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 -26.94623396 -3.34900124 -1.42356683 0.42129437 0.57361615 1.20649880 1.62074372 1.90558279 2.70021016 4.04905833 4.12377653 4.92686462 5.20754388 5.83403717 8.23281674 10.75030282 10.76534105 12.77602227 12.80753670 14.56194466 15.18771860 15.84378267 15.90375582 2 B3u -1.99755668 0.39107720 1.68700817 1.92521659 3.88167723 4.45182248 4.69092783 6.68249766 11.61453408 11.97370052 13.58074621 14.28926012 14.44430628 21.10873060 31.16911715 35.68746029 3 B2u -1.99755668 0.39107720 1.68700817 1.92521659 3.88167723 4.45182248 4.69092783 6.68249766 11.61453408 11.97370052 13.58074621 14.28926012 14.44430628 21.10873060 31.16911715 35.68746029 4 B1g 1.20649880 4.12377653 5.20754388 10.76534105 12.80753670 14.56194466 15.84378267 30.40637875 5 B1u -26.76395863 -1.28406520 0.37093206 1.02258044 1.55362452 1.89599479 2.33755198 3.34977288 4.22141613 4.64437197 5.70333269 6.26936470 7.10294507 7.38438543 10.50905141 12.43523462 12.66850677 12.80717382 13.27033214 15.50386063 17.75085954 21.74828443 6 B2g -0.11230941 0.76955450 2.17141262 2.88045065 5.01688885 5.10081541 5.94376753 9.42510057 13.69108493 13.74557449 15.16963703 17.29799376 17.86893514 26.78513987 32.65567256 42.09423565 7 B3g -0.11230941 0.76955450 2.17141262 2.88045065 5.01688885 5.10081541 5.94376753 9.42510057 13.69108493 13.74557449 15.16963703 17.29799376 17.86893514 26.78513987 32.65567256 42.09423565 8 Au 1.89599479 4.64437197 7.38438543 12.66850677 12.80717382 15.50386063 23.19867966 31.38910243 E(LUMO) : 0.37093206 au (symmetry 5) - E(HOMO) : -0.11230941 au (symmetry 7) ------------------------------------------ gap : 0.48324147 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.496 0.268 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -192.253010554479 @ Nuclear repulsion: 81.000000000000 @ Electronic energy: -273.253010554479 @ Final gradient norm: 0.000000351271 Date and time (Linux) : Wed Jan 22 19:59:35 2020 Host name : nazare034.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 0.7061 -0.0204 -0.0007 0.0751 0.0263 0.0000 -0.0652 2 F :s 0.0236 0.8610 0.1956 0.0822 -0.0196 0.0000 -0.5009 3 F :s 0.0039 -0.0467 0.0306 -0.6512 -0.8241 -0.0000 2.0915 4 F :s -0.0050 -0.2888 0.1715 0.2601 -0.3592 -0.0000 0.7632 5 F :s -0.0064 -0.2149 0.1124 2.6162 0.9815 -0.0000 -1.6034 6 F :pz -0.0492 -0.7252 0.8554 -0.2340 0.1084 0.0000 0.2465 7 F :pz 0.0165 0.0486 -0.0431 0.1569 -0.0838 -0.0000 0.1545 8 F :pz 0.0247 0.3122 -0.1823 -0.5742 -0.3831 -0.0000 1.1653 9 F :pz 0.0119 0.1695 -0.1597 0.6165 -2.4388 -0.0000 2.3063 10 F :dxx -0.0020 -0.0045 0.0072 -0.0285 -0.0145 0.0121 0.0437 11 F :dyy -0.0020 -0.0045 0.0072 -0.0285 -0.0145 -0.0121 0.0437 12 F :dzz 0.0045 0.0163 -0.0167 -0.0226 -0.0002 0.0000 -0.0339 13 F :dxx -0.0000 -0.0095 0.0093 -0.0502 -0.0367 0.0133 0.1145 14 F :dyy -0.0000 -0.0095 0.0093 -0.0502 -0.0367 -0.0133 0.1145 15 F :dzz -0.0169 0.0043 0.0063 -0.0701 -0.0898 -0.0000 0.1590 16 F :dxx -0.0004 -0.0035 0.0049 -0.4451 -0.3723 0.2702 0.8998 17 F :dyy -0.0004 -0.0035 0.0049 -0.4451 -0.3723 -0.2702 0.8998 18 F :dzz -0.0008 0.0011 -0.0219 -0.6298 0.1891 0.0000 -1.0547 22 F :fxxz -0.0003 -0.0070 -0.0004 0.0822 -0.0142 -0.0050 0.0027 23 F :fyyz -0.0003 -0.0070 -0.0004 0.0822 -0.0142 0.0050 0.0027 24 F :fzzz 0.0002 -0.0105 0.0039 0.1026 -0.0920 -0.0000 0.2437 25 F :g500 -0.0002 0.0002 0.0002 -0.0087 -0.0085 -0.0035 0.0205 26 F :g500 -0.0004 0.0003 0.0004 -0.0175 -0.0170 0.0000 0.0409 27 F :g500 0.0013 0.0014 -0.0018 -0.0162 -0.0028 0.0004 0.0037 28 F :g500 -0.0002 0.0002 0.0002 -0.0087 -0.0085 0.0035 0.0205 29 F :g500 0.0013 0.0014 -0.0018 -0.0162 -0.0028 -0.0004 0.0037 30 F :g500 0.0014 0.0020 -0.0030 -0.0089 0.0074 0.0000 -0.0239 Orbital 8 9 10 11 12 13 1 F :s -0.1989 -0.0263 -0.0916 -0.0000 0.3421 -0.0000 2 F :s -1.1340 -0.0493 -0.0309 -0.0000 0.7331 -0.0000 3 F :s 1.5299 1.6848 4.6146 0.0000 -3.8528 -0.0000 4 F :s -3.6832 10.0846 -7.4297 -0.0000 7.9159 0.0000 5 F :s -2.8692 -0.7696 -1.4716 -0.0000 2.4023 0.0000 6 F :pz -0.4354 -0.1882 -0.4776 -0.0000 -0.3886 0.0000 7 F :pz -0.0236 -4.6457 3.0474 0.0000 0.4224 0.0000 8 F :pz -0.6098 24.5940 -9.9761 -0.0000 -1.7137 -0.0000 9 F :pz -0.4329 1.2247 1.4893 0.0000 0.3629 -0.0000 10 F :dxx 0.0621 0.0007 0.0700 0.0423 -0.1465 0.0467 11 F :dyy 0.0621 0.0007 0.0700 -0.0423 -0.1465 -0.0467 12 F :dzz 0.0672 0.0548 -0.0341 -0.0000 -0.1271 0.0000 13 F :dxx 0.1277 -0.0237 0.2798 0.0855 -0.3368 0.0413 14 F :dyy 0.1277 -0.0237 0.2798 -0.0855 -0.3368 -0.0413 15 F :dzz 0.2238 -0.6899 0.9341 0.0000 -0.5178 0.0000 16 F :dxx 0.9015 0.8007 0.8836 -0.2068 -1.1331 -0.0894 17 F :dyy 0.9015 0.8007 0.8836 0.2068 -1.1331 0.0894 18 F :dzz 1.9729 -5.2742 0.9772 -0.0000 -1.6348 0.0000 19 F :fxxz -0.0081 -0.0365 0.0403 0.0035 0.0360 -0.0357 20 F :fyyz -0.0081 -0.0365 0.0403 -0.0035 0.0360 0.0357 21 F :fzzz -0.0198 0.0357 -0.0172 -0.0000 0.0506 -0.0000 22 F :fxxz -0.0638 -1.8266 1.1034 -0.1454 0.3486 0.3899 23 F :fyyz -0.0638 -1.8266 1.1034 0.1454 0.3486 -0.3899 24 F :fzzz -0.1732 -1.2915 1.3857 0.0000 0.5551 0.0000 25 F :g500 0.0222 0.0001 0.0491 0.0243 -0.0501 0.0338 26 F :g500 0.0443 0.0001 0.0983 0.0000 -0.1002 -0.0000 27 F :g500 0.0412 0.0345 -0.0091 0.0199 -0.0916 0.0158 28 F :g500 0.0222 0.0001 0.0491 -0.0243 -0.0501 -0.0338 29 F :g500 0.0412 0.0345 -0.0091 -0.0199 -0.0916 -0.0158 30 F :g500 0.0288 -0.0156 -0.0415 -0.0000 -0.0570 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.8485 -0.2101 -0.5591 -0.2626 -0.0000 -0.0697 -0.5161 2 F :px -0.0143 0.2902 -1.0433 -0.8677 -0.0000 0.0034 1.6972 3 F :px -0.2343 -1.4548 5.3570 1.9117 0.0000 -4.1184 -5.0423 4 F :px -0.1824 0.8603 -0.6635 -0.0493 -0.0000 0.4345 0.4619 5 F :dxz -0.0285 0.0126 0.0273 -0.0261 0.0000 0.0558 0.0291 6 F :dxz -0.0225 0.0053 0.0345 0.1850 -0.0000 0.5494 -0.4875 7 F :dxz -0.0094 -0.0048 0.3827 -1.4146 0.0000 -1.2108 1.1210 8 F :fxxx -0.0012 0.0105 -0.0255 -0.0108 0.0109 0.0441 0.0543 9 F :fxyy -0.0012 0.0105 -0.0255 -0.0108 -0.0326 0.0441 0.0543 10 F :fxzz 0.0079 0.0066 -0.0304 -0.0117 -0.0000 0.0384 0.0461 11 F :fxxx 0.0058 0.1586 -0.5350 -0.3260 -0.1204 0.4080 0.9441 12 F :fxyy 0.0058 0.1586 -0.5350 -0.3260 0.3612 0.4080 0.9441 13 F :fxzz 0.0110 0.1609 -0.6170 0.0003 -0.0000 1.2145 0.0891 14 F :g500 -0.0014 0.0021 -0.0034 -0.0006 -0.0013 0.0176 0.0022 15 F :g500 -0.0014 0.0021 -0.0034 -0.0006 0.0040 0.0176 0.0022 16 F :g500 -0.0035 0.0029 0.0054 -0.0480 -0.0000 -0.0835 0.0990 Orbital 8 9 10 11 1 F :px 0.2179 -0.0000 -2.2236 0.2059 2 F :px 1.7871 0.0000 2.4543 -1.4593 3 F :px 0.1215 0.0000 3.9798 0.2581 4 F :px -0.1233 -0.0000 0.3067 -0.0482 5 F :dxz 0.2392 0.0000 0.1719 -0.2775 6 F :dxz -0.7498 -0.0000 -0.4241 3.7346 7 F :dxz 1.1827 0.0000 0.8013 -0.7504 8 F :fxxx -0.0165 0.0364 -0.0537 0.0272 9 F :fxyy -0.0165 -0.1093 -0.0537 0.0272 10 F :fxzz -0.0336 -0.0000 -0.1400 -0.1441 11 F :fxxx 0.2216 -0.0372 -0.3387 -0.2151 12 F :fxyy 0.2216 0.1117 -0.3387 -0.2151 13 F :fxzz -1.3331 -0.0000 -1.2266 0.8478 14 F :g500 0.1203 -0.1145 -0.0986 -0.4006 15 F :g500 0.1203 0.3436 -0.0986 -0.4006 16 F :g500 0.2581 0.0000 0.3825 -0.7086 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.8485 -0.2101 -0.5591 -0.2626 -0.0000 -0.0697 -0.5161 2 F :py -0.0143 0.2902 -1.0433 -0.8677 0.0000 0.0034 1.6972 3 F :py -0.2343 -1.4548 5.3570 1.9117 0.0000 -4.1184 -5.0423 4 F :py -0.1824 0.8603 -0.6635 -0.0493 0.0000 0.4345 0.4619 5 F :dyz -0.0285 0.0126 0.0273 -0.0261 0.0000 0.0558 0.0291 6 F :dyz -0.0225 0.0053 0.0345 0.1850 -0.0000 0.5494 -0.4875 7 F :dyz -0.0094 -0.0048 0.3827 -1.4146 0.0000 -1.2108 1.1210 8 F :fxxy -0.0012 0.0105 -0.0255 -0.0108 -0.0326 0.0441 0.0543 9 F :fyyy -0.0012 0.0105 -0.0255 -0.0108 0.0109 0.0441 0.0543 10 F :fyzz 0.0079 0.0066 -0.0304 -0.0117 -0.0000 0.0384 0.0461 11 F :fxxy 0.0058 0.1586 -0.5350 -0.3260 0.3612 0.4080 0.9441 12 F :fyyy 0.0058 0.1586 -0.5350 -0.3260 -0.1204 0.4080 0.9441 13 F :fyzz 0.0110 0.1609 -0.6170 0.0003 -0.0000 1.2145 0.0891 14 F :g500 -0.0014 0.0021 -0.0034 -0.0006 0.0040 0.0176 0.0022 15 F :g500 -0.0014 0.0021 -0.0034 -0.0006 -0.0013 0.0176 0.0022 16 F :g500 -0.0035 0.0029 0.0054 -0.0480 0.0000 -0.0835 0.0990 Orbital 8 9 10 11 1 F :py 0.2179 -0.0000 -2.2236 0.2059 2 F :py 1.7871 0.0000 2.4543 -1.4593 3 F :py 0.1215 0.0000 3.9798 0.2581 4 F :py -0.1233 0.0000 0.3067 -0.0482 5 F :dyz 0.2392 0.0000 0.1719 -0.2775 6 F :dyz -0.7498 -0.0000 -0.4241 3.7346 7 F :dyz 1.1827 0.0000 0.8013 -0.7504 8 F :fxxy -0.0165 -0.1093 -0.0537 0.0272 9 F :fyyy -0.0165 0.0364 -0.0537 0.0272 10 F :fyzz -0.0336 -0.0000 -0.1400 -0.1441 11 F :fxxy 0.2216 0.1117 -0.3387 -0.2151 12 F :fyyy 0.2216 -0.0372 -0.3387 -0.2151 13 F :fyzz -1.3331 -0.0000 -1.2266 0.8478 14 F :g500 0.1203 0.3436 -0.0986 -0.4006 15 F :g500 0.1203 -0.1145 -0.0986 -0.4006 16 F :g500 0.2581 0.0000 0.3825 -0.7086 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0242 0.0846 0.0934 0.0000 0.0124 -0.0001 -0.2877 2 F :dxy 0.0266 0.1711 0.0825 0.0000 1.5328 0.6456 4.3828 3 F :dxy 0.5404 -0.4136 -0.1789 0.0000 0.1553 0.0793 -0.0785 4 F :fxyz -0.0066 0.0071 -0.0713 -0.0000 -0.3786 0.6535 0.0325 5 F :fxyz -0.0100 -0.2909 0.7798 0.0000 0.0945 -0.5738 0.1943 6 F :g500 -0.0071 0.0486 0.0675 -0.1787 -0.2580 -0.1934 -0.4048 7 F :g500 -0.0071 0.0486 0.0675 0.1787 -0.2580 -0.1934 -0.4048 8 F :g500 0.0008 0.0398 0.0315 -0.0000 -0.0299 0.3038 -1.0031 Orbital 8 1 F :dxy -3.7719 2 F :dxy 15.2994 3 F :dxy -0.4346 6 F :g500 -1.6326 7 F :g500 -1.6326 8 F :g500 -1.6362 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7112 -0.0006 -0.0416 -0.0255 -0.0846 0.0000 -0.0485 2 F :s 0.0105 0.6048 -0.3302 0.0970 -0.0738 0.0000 -0.3835 3 F :s -0.0019 -0.0060 0.2311 2.8028 -1.9613 0.0000 3.9641 4 F :s 0.0225 -0.2162 1.0055 77.5128 -77.8038 0.0000 116.7697 5 F :s -0.0035 0.2843 -23.2972 -63.2460 4.1562 -0.0000 -65.5854 6 F :pz -0.0369 0.4279 -0.1302 0.1847 0.0801 -0.0000 -0.3736 7 F :pz 0.0261 -0.0099 1.1499 5.4327 -1.6450 0.0000 10.9787 8 F :pz -0.0022 0.0622 -1.5684 -51.0266 47.2028 -0.0000 -86.2512 9 F :pz 0.0089 -0.0935 4.9654 9.0089 0.8794 0.0000 8.1164 10 F :dxx -0.0013 0.0030 0.0117 -0.0086 0.0534 0.0104 -0.0177 11 F :dyy -0.0013 0.0030 0.0117 -0.0086 0.0534 -0.0104 -0.0177 12 F :dzz 0.0011 -0.0017 0.0252 0.0725 -0.0015 0.0000 0.1233 13 F :dxx -0.0012 0.0044 0.1309 0.4426 0.0080 0.1231 0.8959 14 F :dyy -0.0012 0.0044 0.1309 0.4426 0.0080 -0.1231 0.8959 15 F :dzz -0.0067 0.0018 -0.3616 -0.3229 -0.8488 -0.0000 -1.2022 16 F :dxx 0.0009 -0.0013 1.1089 6.6949 -3.1301 1.0120 10.9159 17 F :dyy 0.0009 -0.0013 1.1089 6.6949 -3.1301 -1.0120 10.9159 18 F :dzz 0.0023 -0.0382 0.9027 11.3055 -8.8435 0.0000 17.3015 19 F :fxxz -0.0004 0.0002 -0.0156 -0.0346 -0.0159 -0.0148 -0.0799 20 F :fyyz -0.0004 0.0002 -0.0156 -0.0346 -0.0159 0.0148 -0.0799 21 F :fzzz -0.0008 0.0001 0.0205 0.0783 -0.0117 0.0000 0.1642 22 F :fxxz 0.0014 -0.0028 0.2386 2.5436 -1.7578 -0.2789 4.6221 23 F :fyyz 0.0014 -0.0028 0.2386 2.5436 -1.7578 0.2789 4.6221 24 F :fzzz 0.0011 -0.0003 0.2699 2.3543 -1.4563 0.0000 4.4169 25 F :g500 -0.0001 0.0005 0.0005 -0.0260 0.0290 -0.0016 -0.0516 26 F :g500 -0.0002 0.0010 0.0011 -0.0520 0.0579 -0.0000 -0.1032 27 F :g500 0.0001 -0.0004 0.0423 0.1452 -0.0103 0.0343 0.2930 28 F :g500 -0.0001 0.0005 0.0005 -0.0260 0.0290 0.0016 -0.0516 29 F :g500 0.0001 -0.0004 0.0423 0.1452 -0.0103 -0.0343 0.2930 30 F :g500 0.0004 -0.0009 0.0342 0.1354 -0.0277 0.0000 0.2666 Orbital 8 9 10 11 12 1 F :s 0.2107 -0.0153 0.0000 0.1725 0.2733 2 F :s 1.2535 -0.1714 0.0000 0.6621 0.3642 3 F :s 0.8486 -4.2494 0.0000 -17.3309 -4.0396 4 F :s 99.5690-160.6797 0.0000 50.3075 53.5033 5 F :s 7.8923 53.8618 0.0000 -2.4841 26.3904 6 F :pz -0.0586 -0.7491 0.0000 -0.5125 0.5659 7 F :pz 1.0379 -19.9634 0.0000 12.7506 -7.1187 8 F :pz -59.1085 135.3911 -0.0000 -29.7364 -11.5194 9 F :pz -2.2033 -5.4918 -0.0000 0.3229 -3.8651 10 F :dxx -0.0785 0.0765 0.0001 -0.1010 -0.1634 11 F :dyy -0.0785 0.0765 -0.0001 -0.1010 -0.1634 12 F :dzz -0.0654 -0.2147 -0.0000 0.0233 -0.1359 13 F :dxx -0.1770 -1.4402 -0.2263 0.4783 -1.2100 14 F :dyy -0.1770 -1.4402 0.2263 0.4783 -1.2100 15 F :dzz 1.2163 2.6202 0.0000 -6.5706 2.5122 16 F :dxx 2.2652 -13.9298 -1.0941 1.7122 -3.3981 17 F :dyy 2.2652 -13.9298 1.0941 1.7122 -3.3981 18 F :dzz 8.8697 -23.5247 0.0000 3.1397 -0.5601 19 F :fxxz 0.0303 0.1534 0.0501 -0.2102 0.1048 20 F :fyyz 0.0303 0.1534 -0.0501 -0.2102 0.1048 21 F :fzzz -0.0059 -0.2945 -0.0000 0.2208 -0.1506 22 F :fxxz 1.9096 -7.8627 0.9412 0.2548 -1.1980 23 F :fyyz 1.9096 -7.8627 -0.9412 0.2548 -1.1980 24 F :fzzz 1.5639 -7.7069 0.0000 2.1658 -1.3794 25 F :g500 -0.0435 0.1044 -0.0011 -0.0964 -0.0413 26 F :g500 -0.0870 0.2088 -0.0000 -0.1927 -0.0827 27 F :g500 -0.0411 -0.5019 -0.1042 0.3246 -0.2897 28 F :g500 -0.0435 0.1044 0.0011 -0.0964 -0.0413 29 F :g500 -0.0411 -0.5019 0.1042 0.3246 -0.2897 30 F :g500 -0.0095 -0.4583 -0.0000 0.2537 -0.2161 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6754 -0.5224 -0.5620 -0.3603 0.8964 0.0000 -0.3851 2 F :px 0.0639 0.6293 -0.6207 -3.8745 -3.5163 -0.0000 2.0078 3 F :px 0.2702 -0.6246 -10.0707 34.1210 4.2416 0.0000 -28.1200 4 F :px 0.9064 3.4073 -2.6251 0.1481 -2.0431 0.0000 -0.1842 5 F :dxz 0.0103 -0.0103 0.0232 -0.0656 0.0054 0.0000 0.0014 6 F :dxz -0.0114 -0.1905 0.8077 -0.9664 0.9984 -0.0000 1.5629 7 F :dxz -0.0965 -0.9165 5.1723 -7.6870 2.0193 -0.0000 6.2106 8 F :fxxx 0.0006 0.0064 0.0020 -0.0545 -0.0402 0.0111 0.0766 9 F :fxyy 0.0006 0.0064 0.0020 -0.0545 -0.0402 -0.0333 0.0766 10 F :fxzz 0.0005 0.0243 -0.0573 0.0157 -0.1370 0.0000 -0.0209 11 F :fxxx 0.0107 0.1965 0.1081 -2.0648 -1.1151 -0.2420 2.0382 12 F :fxyy 0.0107 0.1965 0.1081 -2.0648 -1.1151 0.7259 2.0382 13 F :fxzz 0.0188 0.3104 -0.4271 -1.2944 -1.8901 -0.0000 0.6328 14 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 0.0225 -0.0195 15 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 -0.0674 -0.0195 16 F :g500 0.0005 -0.0077 0.0388 -0.0760 0.0428 0.0000 0.0471 Orbital 8 9 10 11 1 F :px -1.1614 1.1564 0.0000 -3.3643 2 F :px -4.4345 -4.0761 0.0000 -0.6446 3 F :px 1.1537 -12.0403 -0.0000 5.5737 4 F :px -0.9527 -0.6946 -0.0000 0.6879 5 F :dxz 0.2678 -0.4550 -0.0000 -0.0618 6 F :dxz 2.8877 8.5983 0.0000 1.0358 7 F :dxz 2.3396 3.0841 0.0000 -0.4051 8 F :fxxx -0.0400 0.0445 0.0587 0.1023 9 F :fxyy -0.0400 0.0445 -0.1761 0.1023 10 F :fxzz -0.2043 -0.5586 -0.0000 -0.4626 11 F :fxxx -0.8543 0.6986 -0.1818 -0.4911 12 F :fxyy -0.8543 0.6986 0.5455 -0.4911 13 F :fxzz -2.0477 -0.6655 0.0000 -0.5875 14 F :g500 0.1070 -0.8459 0.2135 -0.1022 15 F :g500 0.1070 -0.8459 -0.6406 -0.1022 16 F :g500 0.2086 -0.1164 -0.0000 0.2195 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6754 -0.5224 -0.5620 -0.3603 0.8964 0.0000 -0.3851 2 F :py 0.0639 0.6293 -0.6207 -3.8745 -3.5163 -0.0000 2.0078 3 F :py 0.2702 -0.6246 -10.0707 34.1210 4.2416 0.0000 -28.1200 4 F :py 0.9064 3.4073 -2.6251 0.1481 -2.0431 0.0000 -0.1842 5 F :dyz 0.0103 -0.0103 0.0232 -0.0656 0.0054 0.0000 0.0014 6 F :dyz -0.0114 -0.1905 0.8077 -0.9664 0.9984 -0.0000 1.5629 7 F :dyz -0.0965 -0.9165 5.1723 -7.6870 2.0193 -0.0000 6.2106 8 F :fxxy 0.0006 0.0064 0.0020 -0.0545 -0.0402 -0.0333 0.0766 9 F :fyyy 0.0006 0.0064 0.0020 -0.0545 -0.0402 0.0111 0.0766 10 F :fyzz 0.0005 0.0243 -0.0573 0.0157 -0.1370 0.0000 -0.0209 11 F :fxxy 0.0107 0.1965 0.1081 -2.0648 -1.1151 0.7259 2.0382 12 F :fyyy 0.0107 0.1965 0.1081 -2.0648 -1.1151 -0.2420 2.0382 13 F :fyzz 0.0188 0.3104 -0.4271 -1.2944 -1.8901 -0.0000 0.6328 14 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 -0.0674 -0.0195 15 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 0.0225 -0.0195 16 F :g500 0.0005 -0.0077 0.0388 -0.0760 0.0428 -0.0000 0.0471 Orbital 8 9 10 11 1 F :py -1.1614 1.1564 0.0000 -3.3643 2 F :py -4.4345 -4.0761 0.0000 -0.6446 3 F :py 1.1537 -12.0403 -0.0000 5.5737 4 F :py -0.9527 -0.6946 0.0000 0.6879 5 F :dyz 0.2678 -0.4550 -0.0000 -0.0618 6 F :dyz 2.8877 8.5983 0.0000 1.0358 7 F :dyz 2.3396 3.0841 0.0000 -0.4051 8 F :fxxy -0.0400 0.0445 -0.1761 0.1023 9 F :fyyy -0.0400 0.0445 0.0587 0.1023 10 F :fyzz -0.2043 -0.5586 -0.0000 -0.4626 11 F :fxxy -0.8543 0.6986 0.5455 -0.4911 12 F :fyyy -0.8543 0.6986 -0.1818 -0.4911 13 F :fyzz -2.0477 -0.6655 0.0000 -0.5875 14 F :g500 0.1070 -0.8459 -0.6406 -0.1022 15 F :g500 0.1070 -0.8459 0.2135 -0.1022 16 F :g500 0.2086 -0.1164 -0.0000 0.2195 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0208 0.0001 0.3026 -0.0396 -0.0000 -0.3375 -0.0511 2 F :dxy 0.2462 -0.4526 0.5307 3.0924 0.0000 3.6689 -3.2471 3 F :dxy 2.0241 -2.1882 1.2728 1.2215 0.0000 -0.6438 -0.6928 4 F :fxyz -0.0296 0.1002 -0.0818 -0.2768 -0.0000 0.1158 1.9367 5 F :fxyz -0.5579 1.8823 -2.0405 -1.7827 0.0000 1.1379 1.4196 6 F :g500 -0.0032 -0.0022 0.1835 -0.2200 -0.2448 -0.5821 0.1637 7 F :g500 -0.0032 -0.0022 0.1835 -0.2200 0.2448 -0.5821 0.1637 8 F :g500 0.0685 -0.2084 0.3214 0.6892 -0.0000 -0.8456 -0.7863 Orbital 8 1 F :dxy -3.8208 2 F :dxy 15.9416 3 F :dxy -0.3425 4 F :fxyz -0.2484 5 F :fxyz -0.2968 6 F :g500 -1.6620 7 F :g500 -1.6620 8 F :g500 -1.5065 Total CPU time used in SIRIUS : 0.51 seconds Total wall time used in SIRIUS : 0.28 seconds Date and time (Linux) : Wed Jan 22 19:59:35 2020 Host name : nazare034.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* 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 : -192.8853932733271108 Iter. 1: Coupled cluster CC2 energy : -192.8853726314260086 Iter. 2: Coupled cluster CC2 energy : -192.8871829852714370 Iter. 3: Coupled cluster CC2 energy : -192.8873483698440907 Iter. 4: Coupled cluster CC2 energy : -192.8873124714490075 Iter. 5: Coupled cluster CC2 energy : -192.8873109752640573 Iter. 6: Coupled cluster CC2 energy : -192.8873117363897904 Iter. 7: Coupled cluster CC2 energy : -192.8873119089146826 Iter. 8: Coupled cluster CC2 energy : -192.8873118914607403 Iter. 9: Coupled cluster CC2 energy : -192.8873118930070234 CC2 energy converged to within 0.10D-07 is -192.887311893007 Final 2-norm of the CC vector function: 2.45420724D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -192.2530105545 Total MP2 energy: -192.8853932733 Total CC2 energy: -192.8873118930 +--------------------------------------------+ ! 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.183 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5255935546 14.3021281515 2 0.6693452210 18.2138099788 3 0.9669992209 26.3133873306 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.361718338445115 @@ 1 2 -192.217966671967673 @@ 1 3 -191.920312672108309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9160 % Double Excitation Contribution : 2.0840 % ||T1||/||T2|| : 6.8545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.698425 | | 7 7 | 1 1 | 183 | | 0.698426 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053759 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053760 | | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.036759 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.036760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6854 % Double Excitation Contribution : 4.3146 % ||T1||/||T2|| : 4.7093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.683344 | | 7 7 | 1 1 | 183 | | 0.683346 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.062978 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.104166 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.062977 | | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.050369 | | 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | -0.068999 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.050375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195638 Printed all double excitations greater than 0.041543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7130 % Double Excitation Contribution : 99.2870 % ||T1||/||T2|| : 0.0847 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 | | -0.049540 | | 6 6 | 1 1 | 168 | | 0.046585 | | 7 7 | 1 1 | 183 | | 0.046586 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.703076 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.703085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.016888 Printed all double excitations greater than 0.199286 -------------------------- 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.183 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4776458495 12.9974047281 2 0.5016883686 13.6516349528 3 1.0072907258 27.4097749520 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.409666043466842 @@ 1 2 -192.385623524366110 @@ 1 3 -191.880021167165580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4689 % Double Excitation Contribution (+/-): 0.3023 % / 0.2287 % ||T1||/||T2|| : 13.6859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.701008 | | 7 7 | 1 1 | 183 | | 0.701008 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.037684 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.017627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3494 % Double Excitation Contribution (+/-): 0.1507 % / 0.4999 % ||T1||/||T2|| : 12.3572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.702722 | | 7 7 | 1 1 | 183 | | -0.702722 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.043364 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | -0.024087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5315 % Double Excitation Contribution (+/-): 99.4667 % / 0.0017 % ||T1||/||T2|| : 0.0731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.048080 | | 7 7 | 1 1 | 183 | | 0.048080 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.997312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.014581 Printed all double excitations greater than 0.199468 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1667657182 4.5379260303 2 0.7925592592 21.5666345101 3 1.0358911831 28.1880329818 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.720546174830872 @@ 2 2 -192.094752633851073 @@ 2 3 -191.851420709953146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7100 % Double Excitation Contribution : 4.2900 % ||T1||/||T2|| : 4.7233 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 | | 0.975921 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.123776 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.101422 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.043498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.195663 Printed all double excitations greater than 0.041425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9448 % Double Excitation Contribution : 6.0552 % ||T1||/||T2|| : 3.9389 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 | | -0.966472 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | 0.088449 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | 0.111302 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.122331 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.072712 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.050817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.193850 Printed all double excitations greater than 0.049215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1941 % Double Excitation Contribution : 99.8059 % ||T1||/||T2|| : 0.0441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 114 | | 0.031080 | | 8 7 | 1 1 | 139 | | -0.031086 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.499495 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.499490 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.499495 | | 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | 0.499534 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.008811 Printed all double excitations greater than 0.199806 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1526001337 4.1524608688 2 0.7704559523 20.9651729348 3 1.0366448295 28.2085407453 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.734711759301092 @@ 2 2 -192.116855940710565 @@ 2 3 -191.850667063489141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7420 % Double Excitation Contribution (+/-): 0.3756 % / 0.8825 % ||T1||/||T2|| : 8.8594 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 | | 0.988890 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.050706 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.042146 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.050491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5845 % Double Excitation Contribution (+/-): 0.3964 % / 1.0191 % ||T1||/||T2|| : 8.3454 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 | | 0.987124 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.035688 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.044153 | | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.026724 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.025393 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.044062 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.032672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7141 % Double Excitation Contribution (+/-): 51.4785 % / 47.8073 % ||T1||/||T2|| : 0.0848 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 | | 0.038786 | | 5 6 | 3 1 | 113 | | 0.053688 | | 5 6 | 4 1 | 114 | | -0.034777 | | 8 7 | 1 1 | 139 | | -0.034969 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.205799 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.717456 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.594516 | | 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | -0.208437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.016901 Printed all double excitations greater than 0.199285 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1667659678 4.5379328223 2 0.7925591103 21.5666304606 3 1.0358911800 28.1880328997 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.720545925231107 @@ 3 2 -192.094752782666660 @@ 3 3 -191.851420712969656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7100 % Double Excitation Contribution : 4.2900 % ||T1||/||T2|| : 4.7233 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 | | 0.975921 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.101419 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.123777 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.043498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.195663 Printed all double excitations greater than 0.041425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9447 % Double Excitation Contribution : 6.0553 % ||T1||/||T2|| : 3.9389 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 | | -0.966471 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | 0.088450 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | 0.111303 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.072712 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.122331 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.050817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.193850 Printed all double excitations greater than 0.049215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1941 % Double Excitation Contribution : 99.8059 % ||T1||/||T2|| : 0.0441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 4 1 | 122 | | -0.031077 | | 8 6 | 1 1 | 111 | | -0.031084 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.499549 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.499520 | | 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | 0.499523 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.499423 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.008810 Printed all double excitations greater than 0.199806 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1526000222 4.1524578357 2 0.7704566232 20.9651911902 3 1.0366445147 28.2085321799 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.734711870765381 @@ 3 2 -192.116855269837458 @@ 3 3 -191.850667378261619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7420 % Double Excitation Contribution (+/-): 0.3756 % / 0.8825 % ||T1||/||T2|| : 8.8594 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 | | 0.988890 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.050492 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.050706 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.042145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5845 % Double Excitation Contribution (+/-): 0.3964 % / 1.0191 % ||T1||/||T2|| : 8.3455 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 | | 0.987124 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.026724 | | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.044153 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.044061 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.025392 | | 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.035688 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.032672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7211 % Double Excitation Contribution (+/-): 51.2367 % / 48.0422 % ||T1||/||T2|| : 0.0852 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 | | 0.038971 | | 5 7 | 3 1 | 121 | | 0.054289 | | 5 7 | 4 1 | 122 | | 0.034798 | | 8 6 | 1 1 | 111 | | -0.034798 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.219791 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.715768 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.599741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.016984 Printed all double excitations greater than 0.199278 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5217934445 14.1987218960 2 0.5255936914 14.3021318744 3 0.9671067110 26.3163122846 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.365518448526416 @@ 4 2 -192.361718201630055 @@ 4 3 -191.920205182025057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6010 % Double Excitation Contribution : 2.3990 % ||T1||/||T2|| : 6.3784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.697001 | | 7 6 | 1 1 | 71 | | 0.697001 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.048578 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.048578 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.048578 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.048578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8805 % Double Excitation Contribution : 3.1195 % ||T1||/||T2|| : 5.5729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.694722 | | 7 6 | 1 1 | 71 | | 0.694722 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.041480 | | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.056697 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.050256 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.050256 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.056697 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.042373 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.042373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.035324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1462 % Double Excitation Contribution : 99.8538 % ||T1||/||T2|| : 0.0383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.026381 | | 7 6 | 1 1 | 71 | | 0.026381 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.998552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.007647 Printed all double excitations greater than 0.199854 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5016883686 13.6516349528 2 0.5199259670 14.1479052484 3 0.9671078470 26.3163431984 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.385623524366110 @@ 4 2 -192.367385926019836 @@ 4 3 -191.920204045961782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3494 % Double Excitation Contribution (+/-): 0.1507 % / 0.4999 % ||T1||/||T2|| : 12.3572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.702722 | | 7 6 | 1 1 | 71 | | 0.702722 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.023288 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.020076 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.020076 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.023288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1360 % Double Excitation Contribution (+/-): 0.1597 % / 0.7043 % ||T1||/||T2|| : 10.7116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.702499 | | 7 6 | 1 1 | 71 | | 0.702499 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.020682 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.027707 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.021208 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.021208 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.027707 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.021202 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.021202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5857 % Double Excitation Contribution (+/-): 0.0012 % / 99.4131 % ||T1||/||T2|| : 0.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.052761 | | 7 6 | 1 1 | 71 | | 0.052761 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.996490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.015306 Printed all double excitations greater than 0.199413 ******************************************************************************* -------------------------- 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.184 Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1378337329 3.7506466638 2 0.1667201558 4.5366862141 3 1.0168144048 27.6689274392 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.749478160077444 @@ 5 2 -192.720591737239516 @@ 5 3 -191.870497488207263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8998 % Double Excitation Contribution : 3.1002 % ||T1||/||T2|| : 5.5907 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 | | 0.694735 | | 3 7 | 1 1 | 184 | | -0.694735 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.046317 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.080630 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.046317 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.080629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196875 Printed all double excitations greater than 0.035215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3248 % Double Excitation Contribution : 3.6752 % ||T1||/||T2|| : 5.1195 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 | | 0.692416 | | 3 7 | 1 1 | 184 | | 0.692418 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.066228 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.083069 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.066226 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.083070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196290 Printed all double excitations greater than 0.038342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2630 % Double Excitation Contribution : 99.7370 % ||T1||/||T2|| : 0.0514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | -0.025298 | | 2 6 | 1 1 | 169 | | 0.018543 | | 2 6 | 2 1 | 170 | | 0.012112 | | 2 6 | 3 1 | 171 | | 0.018617 | | 3 7 | 1 1 | 184 | | 0.018543 | | 3 7 | 2 1 | 185 | | 0.012114 | | 3 7 | 3 1 | 186 | | 0.018616 | | 5 1 | 1 3 | 57 | | -0.016876 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.706074 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.706167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.010257 Printed all double excitations greater than 0.199737 ******************************************************************************* -------------------------- 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.184 Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1060032954 2.8844963977 2 0.1264322363 3.4403961573 3 1.0166691665 27.6649753029 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.781308597642834 @@ 5 2 -192.760879656752309 @@ 5 3 -191.870642726548397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2059 % Double Excitation Contribution (+/-): 0.2859 % / 0.5082 % ||T1||/||T2|| : 11.1774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.701135 | | 3 7 | 1 1 | 184 | | 0.701143 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.027360 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.022653 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.026572 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.022654 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026572 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.027360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1170 % Double Excitation Contribution (+/-): 0.2372 % / 0.6459 % ||T1||/||T2|| : 10.5947 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 | | -0.702070 | | 3 7 | 1 1 | 184 | | 0.702071 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.021189 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.032038 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.027105 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.032037 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.027104 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.021188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3136 % Double Excitation Contribution (+/-): 0.0017 % / 99.6847 % ||T1||/||T2|| : 0.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | 0.047772 | | 5 1 | 1 3 | 57 | | -0.021619 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.706035 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.705916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.011200 Printed all double excitations greater than 0.199686 ******************************************************************************* -------------------------- 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.112 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1625584923 4.4234415894 2 0.3170674742 8.6278448602 3 0.8193019073 22.2943389834 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.724753400751581 @@ 6 2 -192.570244418835415 @@ 6 3 -192.068009985711825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6086 % Double Excitation Contribution : 3.3914 % ||T1||/||T2|| : 5.3373 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 | | 0.971151 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.047925 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.076974 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.096928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4396 % Double Excitation Contribution : 3.5604 % ||T1||/||T2|| : 5.2045 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 | | 0.969541 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.038734 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.039069 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.100311 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.085725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196407 Printed all double excitations greater than 0.037738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9644 % Double Excitation Contribution : 2.0356 % ||T1||/||T2|| : 6.9373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 114 | | -0.699469 | | 4 7 | 1 1 | 139 | | 0.699482 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.031717 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.031714 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.031640 | | 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | -0.031799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028535 ******************************************************************************* -------------------------- 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.112 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1433646510 3.9011506018 2 0.3122704406 8.4973109375 3 0.7987690740 21.7356121689 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.743947241960370 @@ 6 2 -192.575041452371607 @@ 6 3 -192.088542818961429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0884 % Double Excitation Contribution (+/-): 0.2648 % / 0.6469 % ||T1||/||T2|| : 10.4256 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 | | 0.984226 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.031057 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.038230 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.039184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8215 % Double Excitation Contribution (+/-): 0.3611 % / 0.8175 % ||T1||/||T2|| : 9.1571 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 | | 0.982402 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.046804 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.038550 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.043142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4287 % Double Excitation Contribution (+/-): 0.1777 % / 0.3936 % ||T1||/||T2|| : 13.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 114 | | -0.702463 | | 4 7 | 1 1 | 139 | | -0.702463 | +-----------------------------------------------------------------------------+ | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.018725 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.015221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015118 ******************************************************************************* -------------------------- 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.120 Start vector guessed from diagonal ... selected element no.121 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1625584889 4.4234414969 2 0.3170674747 8.6278448758 3 0.8193019565 22.2943403213 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.724753404148629 @@ 7 2 -192.570244418262092 @@ 7 3 -192.068009936543206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6086 % Double Excitation Contribution : 3.3914 % ||T1||/||T2|| : 5.3373 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 | | 0.971151 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.047925 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.076974 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.096928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4396 % Double Excitation Contribution : 3.5604 % ||T1||/||T2|| : 5.2045 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 | | 0.969541 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.039070 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.038734 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.085725 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.100310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196407 Printed all double excitations greater than 0.037738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9646 % Double Excitation Contribution : 2.0354 % ||T1||/||T2|| : 6.9376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 122 | | -0.699484 | | 4 6 | 1 1 | 112 | | -0.699468 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.031712 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.031714 | | 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | 0.031664 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.031749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028533 ******************************************************************************* -------------------------- 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.120 Start vector guessed from diagonal ... selected element no.121 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1433649258 3.9011580770 2 0.3122707088 8.4973182340 3 0.7987706779 21.7356558133 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.743946967249940 @@ 7 2 -192.575041184230628 @@ 7 3 -192.088541215057631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0883 % Double Excitation Contribution (+/-): 0.2648 % / 0.6469 % ||T1||/||T2|| : 10.4254 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 | | 0.984226 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.031058 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.038232 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.039186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8215 % Double Excitation Contribution (+/-): 0.3611 % / 0.8175 % ||T1||/||T2|| : 9.1570 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 | | 0.982402 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.038549 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.043142 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.046804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4288 % Double Excitation Contribution (+/-): 0.1776 % / 0.3935 % ||T1||/||T2|| : 13.1940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 122 | | 0.702616 | | 4 6 | 1 1 | 112 | | -0.702311 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.018699 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.015210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015115 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1378336551 3.7506445457 2 0.1431493921 3.8952931067 3 1.0169488605 27.6725861663 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.749478237916037 @@ 8 2 -192.744162500947908 @@ 8 3 -191.870363032459011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8998 % Double Excitation Contribution : 3.1002 % ||T1||/||T2|| : 5.5907 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 | | 0.694737 | | 3 6 | 1 1 | 71 | | 0.694733 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.065213 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.061734 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.061734 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.065214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196875 Printed all double excitations greater than 0.035215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1406 % Double Excitation Contribution : 2.8594 % ||T1||/||T2|| : 5.8285 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 | | 0.695543 | | 3 6 | 1 1 | 71 | | -0.695516 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.065510 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.057786 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.057788 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.065512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0618 % Double Excitation Contribution : 99.9382 % ||T1||/||T2|| : 0.0249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.014428 | | 2 7 | 2 1 | 87 | | -0.007306 | | 2 7 | 3 1 | 88 | | 0.006722 | | 3 6 | 1 1 | 71 | | 0.014426 | | 3 6 | 2 1 | 72 | | 0.007311 | | 3 6 | 3 1 | 73 | | -0.006726 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.706836 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.706887 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004974 Printed all double excitations greater than 0.199938 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1264320321 3.4403906007 2 0.1439442522 3.9169223515 3 1.0167042521 27.6659300326 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.760879860952286 @@ 8 2 -192.743367640805019 @@ 8 3 -191.870607640877466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1170 % Double Excitation Contribution (+/-): 0.2372 % / 0.6459 % ||T1||/||T2|| : 10.5947 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 | | 0.702071 | | 3 6 | 1 1 | 71 | | 0.702071 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.021188 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.030450 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.021188 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.028691 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.028691 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.030450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0036 % Double Excitation Contribution (+/-): 0.2588 % / 0.7376 % ||T1||/||T2|| : 9.9681 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 | | -0.702222 | | 3 6 | 1 1 | 71 | | 0.702222 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.021633 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.030976 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.021633 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.031339 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.031339 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.030976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1712 % Double Excitation Contribution (+/-): 64.6178 % / 35.2110 % ||T1||/||T2|| : 0.0414 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 | | 0.010978 | | 2 7 | 2 1 | 87 | | 0.009582 | | 2 7 | 3 1 | 88 | | 0.025306 | | 3 6 | 1 1 | 71 | | -0.010978 | | 3 6 | 2 1 | 72 | | -0.009582 | | 3 6 | 3 1 | 73 | | -0.025306 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.803848 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.419582 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.419582 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.008276 Printed all double excitations greater than 0.199829 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 : -192.8873118930070234 Iter. 1: Coupled cluster CCSD energy : -192.8736101015679765 Iter. 2: Coupled cluster CCSD energy : -192.8794444295478172 Iter. 3: Coupled cluster CCSD energy : -192.8805660230370052 Iter. 4: Coupled cluster CCSD energy : -192.8803979725749116 Iter. 5: Coupled cluster CCSD energy : -192.8803819701136604 Iter. 6: Coupled cluster CCSD energy : -192.8803844530115441 Iter. 7: Coupled cluster CCSD energy : -192.8803831285751471 Iter. 8: Coupled cluster CCSD energy : -192.8803828911151186 Iter. 9: Coupled cluster CCSD energy : -192.8803829215550252 Iter. 10: Coupled cluster CCSD energy : -192.8803829050302170 Iter. 11: Coupled cluster CCSD energy : -192.8803829087540009 CCSD energy converged to within 0.10D-07 is -192.880382908754 Final 2-norm of the CC vector function: 2.75816514D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -192.2530105545 Total RSTAR energy: -192.8873118930 Total CCSD energy: -192.8803829088 +--------------------------------------------+ ! 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 0.5089934201 13.8504155144 2 0.5161460251 14.0450477961 3 0.5334910015 14.5170286145 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.371389488663709 @@ 1 2 -192.364236883703654 @@ 1 3 -192.346891907248988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.4736 % Double Excitation Contribution : 32.5264 % ||T1||/||T2|| : 1.4403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.579442 | | 7 7 | 1 1 | 183 | | 0.579442 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.287674 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.287674 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.189711 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.131887 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.189711 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.131887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.164285 Printed all double excitations greater than 0.114064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4436 % Double Excitation Contribution : 99.5564 % ||T1||/||T2|| : 0.0668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.046426 | | 7 7 | 1 1 | 183 | | -0.046426 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.415261 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.415261 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.239131 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.239131 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.638201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.013321 Printed all double excitations greater than 0.199556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5221 % Double Excitation Contribution : 56.4779 % ||T1||/||T2|| : 0.8778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.465785 | | 7 7 | 1 1 | 183 | | 0.465785 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.225328 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.225328 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.377480 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.180204 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.377480 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.180204 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.189078 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.189078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.131943 Printed all double excitations greater than 0.150304 -------------------------- 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 0.4711625586 12.8209854080 2 0.4940149031 13.4428293344 3 0.5413378646 14.7305526203 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.409220350132500 @@ 1 2 -192.386368005628356 @@ 1 3 -192.339045044180637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7392 % Double Excitation Contribution (+/-): 1.0486 % / 0.2122 % ||T1||/||T2|| : 8.8495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.698209 | | 7 7 | 1 1 | 183 | | 0.698209 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.039440 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.087441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5307 % Double Excitation Contribution (+/-): 0.1154 % / 2.3539 % ||T1||/||T2|| : 6.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.696053 | | 7 7 | 1 1 | 183 | | -0.696053 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.045501 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | -0.117421 | | 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | -0.068208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.031428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4793 % Double Excitation Contribution (+/-): 0.0105 % / 97.5101 % ||T1||/||T2|| : 0.1594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.111052 | | 7 7 | 1 1 | 183 | | -0.111052 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.964076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.031492 Printed all double excitations greater than 0.197505 ******************************************************************************* -------------------------- 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 0.1733802426 4.7179163946 2 0.5569538101 15.1554841127 3 0.6564398087 17.8626358448 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.707002666199003 @@ 2 2 -192.323429098694845 @@ 2 3 -192.223943100072006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7993 % Double Excitation Contribution : 4.2007 % ||T1||/||T2|| : 4.7755 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 | | 0.975923 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.123228 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.089348 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.054265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195754 Printed all double excitations greater than 0.040991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 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 | | 0.005218 | | 2 1 | 1 3 | 31 | | 0.003914 | | 5 6 | 1 1 | 111 | | 0.011416 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.336905 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.386789 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.794888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.002745 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0404 % Double Excitation Contribution : 99.9596 % ||T1||/||T2|| : 0.0201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 114 | | 0.014096 | | 8 7 | 1 1 | 139 | | -0.014096 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.479992 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.479993 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.479993 | | 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | 0.479997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.004019 Printed all double excitations greater than 0.199960 ******************************************************************************* -------------------------- 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 0.1577667180 4.2930507784 2 0.5068740947 13.7927457373 3 0.5329618551 14.5026298092 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.722616190776876 @@ 2 2 -192.373508814041230 @@ 2 3 -192.347421053622099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8712 % Double Excitation Contribution (+/-): 0.2688 % / 0.8600 % ||T1||/||T2|| : 9.3590 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 | | 0.988844 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.050861 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.034137 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.046638 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.022372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0007 % Double Excitation Contribution (+/-): 43.5425 % / 56.4567 % ||T1||/||T2|| : 0.0027 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 | | -0.001048 | | 2 1 | 1 2 | 16 | | 0.000615 | | 5 6 | 2 1 | 112 | | -0.001701 | | 5 6 | 3 1 | 113 | | 0.000664 | | 6 5 | 1 2 | 96 | | 0.000761 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.546604 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.627024 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.237828 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.385507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.000545 Printed all double excitations greater than 0.199999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0020 % Double Excitation Contribution (+/-): 0.0245 % / 99.9735 % ||T1||/||T2|| : 0.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 114 | | -0.002991 | | 8 7 | 1 1 | 139 | | 0.002992 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.476483 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.476484 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.476485 | | 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | 0.476483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.000887 Printed all double excitations greater than 0.199998 ******************************************************************************* -------------------------- 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 0.1733802427 4.7179163987 2 0.5569538109 15.1554841353 3 0.6564398088 17.8626358472 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.707002666047998 @@ 3 2 -192.323429097866892 @@ 3 3 -192.223943099982449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7993 % Double Excitation Contribution : 4.2007 % ||T1||/||T2|| : 4.7755 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 | | 0.975923 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.089348 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.123228 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.054265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195754 Printed all double excitations greater than 0.040991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 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 | | 0.005218 | | 3 1 | 1 3 | 31 | | 0.003914 | | 5 7 | 1 1 | 119 | | 0.011416 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.386789 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.336905 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.794888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.002745 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0404 % Double Excitation Contribution : 99.9596 % ||T1||/||T2|| : 0.0201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 4 1 | 122 | | -0.014096 | | 8 6 | 1 1 | 111 | | -0.014096 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.480018 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.479953 | | 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | 0.479996 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.480007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.004019 Printed all double excitations greater than 0.199960 ******************************************************************************* -------------------------- 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 0.1577668408 4.2930541194 2 0.5068740976 13.7927458146 3 0.5538207301 15.0702286698 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.722616067998985 @@ 3 2 -192.373508811200793 @@ 3 3 -192.326562178667132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8712 % Double Excitation Contribution (+/-): 0.2688 % / 0.8600 % ||T1||/||T2|| : 9.3590 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 | | 0.988844 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.046638 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.050861 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.034138 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.022372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0007 % Double Excitation Contribution (+/-): 43.5425 % / 56.4567 % ||T1||/||T2|| : 0.0027 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 | | -0.001048 | | 3 1 | 1 2 | 16 | | 0.000615 | | 5 7 | 2 1 | 120 | | -0.001701 | | 5 7 | 3 1 | 121 | | 0.000667 | | 7 5 | 1 2 | 96 | | 0.000762 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.237834 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.546596 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.627024 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.385513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.000546 Printed all double excitations greater than 0.199999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7690 % Double Excitation Contribution (+/-): 53.6163 % / 45.6148 % ||T1||/||T2|| : 0.0880 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 | | 0.058007 | | 5 7 | 2 1 | 120 | | 0.064298 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.529555 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.694829 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.328935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.017538 Printed all double excitations greater than 0.199230 ******************************************************************************* -------------------------- 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 0.5089933162 13.8504126878 2 0.5138002917 13.9812171437 3 0.5334909359 14.5170268305 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.371389592541419 @@ 4 2 -192.366582617090103 @@ 4 3 -192.346891972811761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.2794 % Double Excitation Contribution : 46.7206 % ||T1||/||T2|| : 1.0679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.514900 | | 7 6 | 1 1 | 71 | | 0.514900 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.337162 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.166786 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.344475 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.166786 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.344475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.145985 Printed all double excitations greater than 0.136705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7421 % Double Excitation Contribution : 9.2579 % ||T1||/||T2|| : 3.1307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.671871 | | 7 6 | 1 1 | 71 | | 0.671871 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.132907 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.132907 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.132907 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.132907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.190517 Printed all double excitations greater than 0.060854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.7044 % Double Excitation Contribution : 70.2956 % ||T1||/||T2|| : 0.6500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.384805 | | 7 6 | 1 1 | 71 | | 0.384805 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.623695 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.342350 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.342350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.109004 Printed all double excitations greater than 0.167685 ******************************************************************************* -------------------------- 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 0.4881572740 13.2834351370 2 0.4940151005 13.4428347046 3 0.5155087238 14.0277059482 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.392225634779180 @@ 4 2 -192.386367808276674 @@ 4 3 -192.364874184908217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4952 % Double Excitation Contribution (+/-): 0.1092 % / 73.3957 % ||T1||/||T2|| : 0.6004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.362630 | | 7 6 | 1 1 | 71 | | 0.362630 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.555667 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.414146 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.414146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.102947 Printed all double excitations greater than 0.171470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5307 % Double Excitation Contribution (+/-): 0.1154 % / 2.3539 % ||T1||/||T2|| : 6.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.696053 | | 7 6 | 1 1 | 71 | | 0.696053 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.092814 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.092814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.031428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5307 % Double Excitation Contribution (+/-): 0.1229 % / 5.3464 % ||T1||/||T2|| : 4.1574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.685888 | | 7 6 | 1 1 | 71 | | 0.685888 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | -0.184353 | | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.056500 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.056500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.194454 Printed all double excitations greater than 0.046773 ******************************************************************************* -------------------------- 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 0.1388122596 3.7772737294 2 0.1698907378 4.6229621412 3 0.6848486676 18.6356802184 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.741570649140272 @@ 5 2 -192.710492170910669 @@ 5 3 -192.195534241201614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5729 % Double Excitation Contribution : 3.4271 % ||T1||/||T2|| : 5.3084 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 | | 0.693440 | | 3 7 | 1 1 | 184 | | -0.693439 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.042093 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.090507 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.042093 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.090507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196543 Printed all double excitations greater than 0.037025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2715 % Double Excitation Contribution : 3.7285 % ||T1||/||T2|| : 5.0814 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 | | 0.692051 | | 3 7 | 1 1 | 184 | | 0.692051 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.060966 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.087705 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.060966 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.087705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196236 Printed all double excitations greater than 0.038618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0463 % Double Excitation Contribution : 99.9537 % ||T1||/||T2|| : 0.0215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | -0.015115 | | 2 6 | 1 1 | 169 | | 0.008830 | | 3 7 | 1 1 | 184 | | 0.008833 | | 5 1 | 1 3 | 57 | | -0.005686 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.598747 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.312193 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.598906 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.312278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.004302 Printed all double excitations greater than 0.199954 ******************************************************************************* -------------------------- 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 0.1058732861 2.8809586660 2 0.1273390586 3.4650720474 3 0.6340467876 17.2532907445 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.774509622639556 @@ 5 2 -192.753043850192711 @@ 5 3 -192.246336121151899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2385 % Double Excitation Contribution (+/-): 0.2436 % / 0.5179 % ||T1||/||T2|| : 11.4160 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 | | 0.701025 | | 3 7 | 1 1 | 184 | | 0.701025 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.026411 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.021566 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.029071 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.021566 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.029071 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.026411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1474 % Double Excitation Contribution (+/-): 0.1639 % / 0.6886 % ||T1||/||T2|| : 10.7839 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 | | -0.702017 | | 3 7 | 1 1 | 184 | | 0.702015 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.033520 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.029175 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.033519 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.029175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0584 % Double Excitation Contribution (+/-): 0.0288 % / 99.9128 % ||T1||/||T2|| : 0.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | 0.015847 | | 1 5 | 2 2 | 143 | | 0.006214 | | 2 6 | 1 1 | 169 | | -0.010029 | | 3 7 | 1 1 | 184 | | -0.010024 | | 5 1 | 1 3 | 57 | | -0.006379 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.680445 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.680206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.004834 Printed all double excitations greater than 0.199942 ******************************************************************************* -------------------------- 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 0.1641170216 4.4658513314 2 0.3201859222 8.7127021483 3 0.6097492072 16.5921199487 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.716265887106971 @@ 6 2 -192.560196986528666 @@ 6 3 -192.270633701560456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3268 % Double Excitation Contribution : 3.6732 % ||T1||/||T2|| : 5.1210 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 | | 0.968611 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.062279 | | 6 5 2 6 | 4 15 1 1 | 88 125 | 24640 | 0.039274 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.070220 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.100652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2378 % Double Excitation Contribution : 3.7622 % ||T1||/||T2|| : 5.0577 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 | | 0.967503 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.051960 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.052644 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.106305 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.078607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2362 % Double Excitation Contribution : 99.7638 % ||T1||/||T2|| : 0.0487 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 | | 0.046972 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.687618 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | 0.647770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.009720 Printed all double excitations greater than 0.199764 ******************************************************************************* -------------------------- 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 0.1439438971 3.9169126887 2 0.3146824745 8.5629457187 3 0.5861532457 15.9500411756 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.736439011651953 @@ 6 2 -192.565700434218400 @@ 6 3 -192.294229663019451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0999 % Double Excitation Contribution (+/-): 0.2015 % / 0.6986 % ||T1||/||T2|| : 10.4926 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 | | 0.983514 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.026535 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.036900 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.043345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8030 % Double Excitation Contribution (+/-): 0.3049 % / 0.8921 % ||T1||/||T2|| : 9.0853 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 | | 0.981558 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.030063 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.028882 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.048317 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.031166 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.040501 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.028444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2123 % Double Excitation Contribution (+/-): 13.6414 % / 86.1463 % ||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 | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.043946 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.483853 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.357749 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.726063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.009215 Printed all double excitations greater than 0.199788 ******************************************************************************* -------------------------- 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 0.1641170191 4.4658512632 2 0.3201859065 8.7127017212 3 0.6097490812 16.5921165202 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.716265889615585 @@ 7 2 -192.560197002223589 @@ 7 3 -192.270633827554860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3268 % Double Excitation Contribution : 3.6732 % ||T1||/||T2|| : 5.1210 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 | | 0.968611 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.062279 | | 7 5 3 7 | 9 18 1 1 | 108 136 | 26838 | 0.039274 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.070221 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.100652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2378 % Double Excitation Contribution : 3.7622 % ||T1||/||T2|| : 5.0577 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 | | 0.967503 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.052644 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.051960 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.078609 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.106304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2362 % Double Excitation Contribution : 99.7638 % ||T1||/||T2|| : 0.0487 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 | | 0.046971 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.687617 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.647771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.009720 Printed all double excitations greater than 0.199764 ******************************************************************************* -------------------------- 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 0.1439438967 3.9169126764 2 0.3146824748 8.5629457247 3 0.5861532458 15.9500411768 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.736439012103347 @@ 7 2 -192.565700434000235 @@ 7 3 -192.294229662974402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0999 % Double Excitation Contribution (+/-): 0.2015 % / 0.6986 % ||T1||/||T2|| : 10.4926 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 | | 0.983514 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.026535 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.036900 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.043345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8030 % Double Excitation Contribution (+/-): 0.3049 % / 0.8921 % ||T1||/||T2|| : 9.0853 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 | | 0.981558 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.028444 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.028882 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.030063 | | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.031166 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.040501 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.048317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2123 % Double Excitation Contribution (+/-): 13.6414 % / 86.1463 % ||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 | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.043946 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.357749 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.483937 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.725979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.009215 Printed all double excitations greater than 0.199788 ******************************************************************************* -------------------------- 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 0.1388122597 3.7772737319 2 0.1442382778 3.9249231963 3 0.6369559906 17.3324541839 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.741570649049123 @@ 8 2 -192.736144630906011 @@ 8 3 -192.243426918195752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5729 % Double Excitation Contribution : 3.4271 % ||T1||/||T2|| : 5.3084 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 | | 0.693439 | | 3 6 | 1 1 | 71 | | 0.693440 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.072491 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.060109 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.060108 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.072491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196543 Printed all double excitations greater than 0.037025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9003 % Double Excitation Contribution : 3.0997 % ||T1||/||T2|| : 5.5912 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 | | 0.694527 | | 3 6 | 1 1 | 71 | | -0.694527 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.072929 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.056311 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.056311 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.072929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1055 % Double Excitation Contribution : 99.8945 % ||T1||/||T2|| : 0.0325 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 | | -0.022216 | | 3 6 | 1 1 | 71 | | 0.022216 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.684526 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.684544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.006495 Printed all double excitations greater than 0.199895 ******************************************************************************* -------------------------- 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 0.1273390577 3.4650720253 2 0.1454230595 3.9571627453 3 0.6046339851 16.4529276753 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.753043851006453 @@ 8 2 -192.734959849242813 @@ 8 3 -192.275748923639867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1474 % Double Excitation Contribution (+/-): 0.1639 % / 0.6886 % ||T1||/||T2|| : 10.7839 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 | | 0.702016 | | 3 6 | 1 1 | 71 | | 0.702016 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.033427 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.029267 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.029267 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.033427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0314 % Double Excitation Contribution (+/-): 0.1872 % / 0.7814 % ||T1||/||T2|| : 10.1115 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 | | -0.702183 | | 3 6 | 1 1 | 71 | | 0.702183 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.033244 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.030834 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.030834 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.033244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1370 % Double Excitation Contribution (+/-): 98.3891 % / 1.4738 % ||T1||/||T2|| : 0.0370 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 | | -0.025809 | | 3 6 | 1 1 | 71 | | 0.025809 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.960943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.007404 Printed all double excitations greater than 0.199863 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 : -192.8803829087540009 Iter. 1: Coupled cluster CC3 energy : -192.8944133888839190 Iter. 2: Coupled cluster CC3 energy : -192.8940864580544314 Iter. 3: Coupled cluster CC3 energy : -192.8945714160491605 Iter. 4: Coupled cluster CC3 energy : -192.8946862189751243 Iter. 5: Coupled cluster CC3 energy : -192.8946260218361601 Iter. 6: Coupled cluster CC3 energy : -192.8946382830345385 Iter. 7: Coupled cluster CC3 energy : -192.8946387062603662 Iter. 8: Coupled cluster CC3 energy : -192.8946376898989001 Iter. 9: Coupled cluster CC3 energy : -192.8946379036895564 Iter. 10: Coupled cluster CC3 energy : -192.8946377991418331 Iter. 11: Coupled cluster CC3 energy : -192.8946378354686146 Iter. 12: Coupled cluster CC3 energy : -192.8946378435900044 CC3 energy converged to within 0.10D-07 is -192.894637843590 Final 2-norm of the CC vector function: 2.66264656D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -192.2530105545 Total RSTAR energy: -192.8803829088 Total CC3 energy: -192.8946378436 +--------------------------------------------+ ! 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= 0.533491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3177508696 8.6464409959 2 0.3220658129 8.7638565764 3 0.3701693439 10.0728202406 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.576886973984301 @@ 1 2 -192.572572030665214 @@ 1 3 -192.524468499653324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0074 % Double Excitation Contribution : 99.9926 % ||T1||/||T2|| : 0.0086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.005252 | | 6 6 | 3 1 | 170 | | -0.002101 | | 7 7 | 1 1 | 183 | | -0.005252 | | 7 7 | 3 1 | 185 | | -0.002101 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.352883 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.352883 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.784553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6107 % Double Excitation Contribution : 99.3893 % ||T1||/||T2|| : 0.0784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.054588 | | 7 7 | 1 1 | 183 | | -0.054588 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.392496 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.392496 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.458980 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.224421 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.458980 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.224421 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.243424 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.243424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.015629 Printed all double excitations greater than 0.199388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3650 % Double Excitation Contribution : 99.6350 % ||T1||/||T2|| : 0.0605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.040992 | | 7 7 | 1 1 | 183 | | -0.040992 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.277761 | | 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | 0.297971 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.277761 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.446586 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.208555 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.446586 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.208555 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.268802 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.280052 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.268802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.012084 Printed all double excitations greater than 0.199635 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= 0.370169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329123 8.955881 2 0.332813 9.056299 3 0.381535 10.382093 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= 0.381535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328393 8.936015 2 0.332118 9.037393 3 0.380803 10.362167 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= 0.380803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328437 8.937215 2 0.332160 9.038546 3 0.380847 10.363362 Converged root to diff. -0.000044 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -192.513791299290546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0129 % Double Excitation Contribution : 99.9871 % ||T1||/||T2|| : 0.0113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.007347 | | 7 7 | 1 1 | 183 | | -0.007347 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.361342 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.361342 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.772784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.002268 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6587 % Double Excitation Contribution : 99.3413 % ||T1||/||T2|| : 0.0814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.056715 | | 7 7 | 1 1 | 183 | | -0.056715 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.392501 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.392501 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.457739 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.226857 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.457739 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.226857 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.241817 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.241817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.016232 Printed all double excitations greater than 0.199340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3494 % Double Excitation Contribution : 99.6506 % ||T1||/||T2|| : 0.0592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.040067 | | 7 7 | 1 1 | 183 | | -0.040067 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.256935 | | 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | 0.267870 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.256935 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.448900 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.209589 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.448900 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.209589 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.280340 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.314678 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.280340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.011821 Printed all double excitations greater than 0.199650 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= 0.332160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331508 9.020789 2 0.335090 9.118252 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= 0.335090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331327 9.015859 2 0.334917 9.113557 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= 0.334917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331336 9.016124 2 0.334927 9.113818 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -192.559711183503822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0147 % Double Excitation Contribution : 99.9853 % ||T1||/||T2|| : 0.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.007923 | | 7 7 | 1 1 | 183 | | -0.007923 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.363478 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.363478 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.769539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.002424 Printed all double excitations greater than 0.199985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6730 % Double Excitation Contribution : 99.3270 % ||T1||/||T2|| : 0.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.057334 | | 7 7 | 1 1 | 183 | | -0.057334 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.392385 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.392385 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.457469 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.227493 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.457469 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.227493 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.241422 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.241422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.016407 Printed all double excitations greater than 0.199326 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331547 9.021848 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331535 9.021526 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -192.563102856147907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0147 % Double Excitation Contribution : 99.9853 % ||T1||/||T2|| : 0.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.007928 | | 7 7 | 1 1 | 183 | | -0.007928 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.363495 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.363495 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.769505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.002425 Printed all double excitations greater than 0.199985 -------------------------- 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= 0.541338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3284558871 8.9377393403 2 0.3337861676 9.0827836499 3 0.3632833365 9.8854424466 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.566181956475987 @@ 1 2 -192.560851676014153 @@ 1 3 -192.531354507090640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3978 % Double Excitation Contribution (+/-): 95.4448 % / 0.1575 % ||T1||/||T2|| : 0.2145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.146651 | | 7 7 | 1 1 | 183 | | -0.146651 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.968150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.041942 Printed all double excitations greater than 0.195553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7896 % Double Excitation Contribution (+/-): 0.0114 % / 99.1990 % ||T1||/||T2|| : 0.0892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.062283 | | 7 7 | 1 1 | 183 | | 0.062283 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.967990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.017772 Printed all double excitations greater than 0.199209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0745 % Double Excitation Contribution (+/-): 0.1210 % / 92.8046 % ||T1||/||T2|| : 0.2759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.186683 | | 7 7 | 1 1 | 183 | | 0.186683 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.938851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.053196 Printed all double excitations greater than 0.192796 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= 0.363283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343389 9.344099 2 0.346112 9.418175 3 0.376880 10.255414 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= 0.376880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342343 9.315637 2 0.345243 9.394548 3 0.375926 10.229459 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= 0.375926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342415 9.317578 2 0.345304 9.396208 3 0.375989 10.231195 Converged root to diff. -0.000064 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -192.518648350817529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1446 % Double Excitation Contribution (+/-): 94.6949 % / 0.1604 % ||T1||/||T2|| : 0.2329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.158680 | | 7 7 | 1 1 | 183 | | -0.158680 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.963897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.045363 Printed all double excitations greater than 0.194787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7955 % Double Excitation Contribution (+/-): 0.0107 % / 99.1938 % ||T1||/||T2|| : 0.0895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.062531 | | 7 7 | 1 1 | 183 | | 0.062531 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.969664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.017838 Printed all double excitations greater than 0.199203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2517 % Double Excitation Contribution (+/-): 0.1241 % / 91.6241 % ||T1||/||T2|| : 0.2999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.201687 | | 7 7 | 1 1 | 183 | | 0.201687 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.934439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.057452 Printed all double excitations greater than 0.191571 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= 0.345304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344751 9.381160 2 0.347243 9.448972 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= 0.347243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344611 9.377334 2 0.347123 9.445689 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= 0.347123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344619 9.377572 2 0.347130 9.445894 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -192.547507632453204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2962 % Double Excitation Contribution (+/-): 94.5428 % / 0.1610 % ||T1||/||T2|| : 0.2365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.161013 | | 7 7 | 1 1 | 183 | | -0.161013 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.963046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.046027 Printed all double excitations greater than 0.194632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7992 % Double Excitation Contribution (+/-): 0.0106 % / 99.1902 % ||T1||/||T2|| : 0.0898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.062679 | | 7 7 | 1 1 | 183 | | 0.062679 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.969870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.017879 Printed all double excitations greater than 0.199199 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344801 9.382510 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344788 9.382152 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -192.549850074818011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2962 % Double Excitation Contribution (+/-): 94.5428 % / 0.1610 % ||T1||/||T2|| : 0.2365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.161013 | | 7 7 | 1 1 | 183 | | -0.161013 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.963046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.046027 Printed all double excitations greater than 0.194632 ******************************************************************************* -------------------------- 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= 0.656440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1705867470 4.6419015143 2 0.3167870487 8.6202140947 3 0.4373657810 11.9013283081 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.724051096569241 @@ 2 2 -192.577850794899575 @@ 2 3 -192.457272062553699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6375 % Double Excitation Contribution : 7.3625 % ||T1||/||T2|| : 3.5472 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 | | 0.959383 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.153465 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.118227 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.097557 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.086969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192497 Printed all double excitations greater than 0.054268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6986 % Double Excitation Contribution : 99.3014 % ||T1||/||T2|| : 0.0839 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 | | 0.083205 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.534871 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.776244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.016716 Printed all double excitations greater than 0.199300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0295 % Double Excitation Contribution : 99.9705 % ||T1||/||T2|| : 0.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 114 | | 0.012026 | | 8 7 | 1 1 | 139 | | -0.012026 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.482983 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.482983 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.482983 | | 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | 0.482984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.003433 Printed all double excitations greater than 0.199971 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= 0.437366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170636 4.643240 2 0.336712 9.162396 3 0.453741 12.346919 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= 0.453741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170634 4.643194 2 0.335384 9.126261 3 0.452636 12.316859 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= 0.452636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170633 4.643153 2 0.335471 9.128635 3 0.452711 12.318902 Converged root to diff. -0.000075 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -192.441926526787711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0832 % Double Excitation Contribution : 6.9168 % ||T1||/||T2|| : 3.6684 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 | | 0.961724 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.150838 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.115269 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.091817 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.078216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192959 Printed all double excitations greater than 0.052600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4666 % Double Excitation Contribution : 99.5334 % ||T1||/||T2|| : 0.0685 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 | | 0.067864 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.206563 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.519423 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.780818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.013662 Printed all double excitations greater than 0.199533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0301 % Double Excitation Contribution : 99.9699 % ||T1||/||T2|| : 0.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 114 | | 0.012147 | | 8 7 | 1 1 | 139 | | -0.012147 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.482841 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.482841 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.482841 | | 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | 0.482841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.003467 Printed all double excitations greater than 0.199970 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= 0.335471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170644 4.643461 2 0.344513 9.374684 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= 0.344513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170644 4.643468 2 0.343854 9.356736 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= 0.343854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170643 4.643445 2 0.343900 9.358007 Converged root to diff. -0.000047 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -192.550737393975282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2649 % Double Excitation Contribution : 6.7351 % ||T1||/||T2|| : 3.7212 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 | | 0.962678 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.149637 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.113938 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.089390 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.074830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.193147 Printed all double excitations greater than 0.051904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3912 % Double Excitation Contribution : 99.6088 % ||T1||/||T2|| : 0.0627 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 | | 0.062066 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.213529 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.512356 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.782588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.012509 Printed all double excitations greater than 0.199608 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170649 4.643586 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -192.723989208193558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5001 % Double Excitation Contribution : 6.4999 % ||T1||/||T2|| : 3.7927 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 | | 0.963913 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.147948 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.112106 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.086177 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.070608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.193391 Printed all double excitations greater than 0.050990 ******************************************************************************* -------------------------- 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= 0.532962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1571494528 4.2762541396 2 0.3007426603 8.1836240785 3 0.3306647142 8.9978445827 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.737488390751793 @@ 2 2 -192.593895183262674 @@ 2 3 -192.563973129393844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9896 % Double Excitation Contribution (+/-): 0.5195 % / 1.4908 % ||T1||/||T2|| : 6.9815 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 | | 0.984188 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.064834 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.046192 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.060250 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.029052 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.036466 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.044979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2212 % Double Excitation Contribution (+/-): 71.5886 % / 28.1902 % ||T1||/||T2|| : 0.0471 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 | | -0.046498 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.372465 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.817196 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.204240 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.266218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.009406 Printed all double excitations greater than 0.199779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0021 % Double Excitation Contribution (+/-): 0.0138 % / 99.9841 % ||T1||/||T2|| : 0.0046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 114 | | -0.003188 | | 8 7 | 1 1 | 139 | | 0.003188 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.482698 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.482698 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.482698 | | 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | 0.482698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.000920 Printed all double excitations greater than 0.199998 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= 0.330665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156987 4.271826 2 0.314814 8.566522 3 0.343662 9.351519 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= 0.343662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156995 4.272054 2 0.313991 8.544140 3 0.342897 9.330697 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= 0.342897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156991 4.271952 2 0.314040 8.545464 3 0.342942 9.331928 Converged root to diff. -0.000045 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -192.551695775353664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1069 % Double Excitation Contribution (+/-): 0.4794 % / 1.4137 % ||T1||/||T2|| : 7.1988 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 | | 0.984804 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.063643 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.044992 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.059119 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.032710 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.042014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1452 % Double Excitation Contribution (+/-): 68.5913 % / 31.2635 % ||T1||/||T2|| : 0.0381 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 | | -0.037471 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.392550 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.798435 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.210303 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.283074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.007621 Printed all double excitations greater than 0.199855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0021 % Double Excitation Contribution (+/-): 0.0146 % / 99.9834 % ||T1||/||T2|| : 0.0046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 114 | | -0.003154 | | 8 7 | 1 1 | 139 | | 0.003154 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.481995 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.481995 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.481995 | | 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | 0.481995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.000911 Printed all double excitations greater than 0.199998 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= 0.314040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156976 4.271544 2 0.315852 8.594762 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= 0.315852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156985 4.271779 2 0.315739 8.591708 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= 0.315739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156984 4.271764 2 0.315746 8.591897 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -192.578891415030881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1207 % Double Excitation Contribution (+/-): 0.4746 % / 1.4047 % ||T1||/||T2|| : 7.2258 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 | | 0.984879 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.063472 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.044822 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.058940 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.032275 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.041733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1372 % Double Excitation Contribution (+/-): 68.1846 % / 31.6782 % ||T1||/||T2|| : 0.0371 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 | | -0.036393 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.395286 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.795862 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.211031 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.285229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.007408 Printed all double excitations greater than 0.199863 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156864 4.268500 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156864 4.268486 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 -192.737773865682527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1897 % Double Excitation Contribution (+/-): 0.4524 % / 1.3579 % ||T1||/||T2|| : 7.3647 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 | | 0.985245 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.062684 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.044037 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.058190 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.030209 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.039925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026910 ******************************************************************************* -------------------------- 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= 0.656440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1705867470 4.6419015144 2 0.3167870487 8.6202140944 3 0.4373657810 11.9013283078 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.724051096564182 @@ 3 2 -192.577850794910205 @@ 3 3 -192.457272062563817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6375 % Double Excitation Contribution : 7.3625 % ||T1||/||T2|| : 3.5472 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 | | 0.959383 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.118227 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.153465 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.086969 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.097557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192497 Printed all double excitations greater than 0.054268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6986 % Double Excitation Contribution : 99.3014 % ||T1||/||T2|| : 0.0839 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 | | 0.083205 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.534871 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.776244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.016716 Printed all double excitations greater than 0.199300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0295 % Double Excitation Contribution : 99.9705 % ||T1||/||T2|| : 0.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 4 1 | 122 | | -0.012026 | | 8 6 | 1 1 | 111 | | -0.012026 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.482983 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.482981 | | 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | 0.482985 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.482983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.003433 Printed all double excitations greater than 0.199971 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= 0.437366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170636 4.643240 2 0.336712 9.162396 3 0.453741 12.346919 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= 0.453741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170634 4.643194 2 0.335384 9.126261 3 0.452636 12.316859 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= 0.452636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170633 4.643153 2 0.335471 9.128635 3 0.452711 12.318902 Converged root to diff. -0.000075 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -192.441926526787483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0832 % Double Excitation Contribution : 6.9168 % ||T1||/||T2|| : 3.6684 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 | | 0.961724 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.115269 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.150838 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.078216 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.091817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192959 Printed all double excitations greater than 0.052600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4666 % Double Excitation Contribution : 99.5334 % ||T1||/||T2|| : 0.0685 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 | | 0.067864 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.519423 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.206563 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.780818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.013662 Printed all double excitations greater than 0.199533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0301 % Double Excitation Contribution : 99.9699 % ||T1||/||T2|| : 0.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 4 1 | 122 | | -0.012147 | | 8 6 | 1 1 | 111 | | -0.012147 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.482841 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.482841 | | 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | 0.482842 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.482841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.003467 Printed all double excitations greater than 0.199970 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= 0.335471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170644 4.643461 2 0.344513 9.374684 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= 0.344513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170644 4.643468 2 0.343854 9.356736 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= 0.343854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170643 4.643445 2 0.343900 9.358007 Converged root to diff. -0.000047 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -192.550737393975339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2649 % Double Excitation Contribution : 6.7351 % ||T1||/||T2|| : 3.7212 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 | | 0.962678 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.113938 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.149637 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.074830 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.089390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.193147 Printed all double excitations greater than 0.051904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3912 % Double Excitation Contribution : 99.6088 % ||T1||/||T2|| : 0.0627 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 | | 0.062066 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.512356 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.213529 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.782588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.012509 Printed all double excitations greater than 0.199608 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170649 4.643586 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -192.723989208193558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5001 % Double Excitation Contribution : 6.4999 % ||T1||/||T2|| : 3.7927 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 | | 0.963913 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.112106 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.147948 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.070608 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.086177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.193391 Printed all double excitations greater than 0.050990 ******************************************************************************* -------------------------- 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= 0.553821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1571667409 4.2767245718 2 0.2991160386 8.1393614509 3 0.3381529305 9.2016093126 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.737471102683969 @@ 3 2 -192.595521804945008 @@ 3 3 -192.556484913126383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9740 % Double Excitation Contribution (+/-): 0.5251 % / 1.5008 % ||T1||/||T2|| : 6.9541 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 | | 0.984106 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.060389 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.064981 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.046346 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.045358 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.029338 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.036979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197964 Printed all double excitations greater than 0.028467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2330 % Double Excitation Contribution (+/-): 71.9589 % / 27.8082 % ||T1||/||T2|| : 0.0483 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 | | -0.047743 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.203452 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.369899 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.819498 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.264051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.009653 Printed all double excitations greater than 0.199767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7035 % Double Excitation Contribution (+/-): 26.6231 % / 71.6734 % ||T1||/||T2|| : 0.1316 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 | | 0.128754 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.263609 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.579893 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.498551 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.481527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.026103 Printed all double excitations greater than 0.198289 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= 0.338153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156993 4.271988 2 0.314341 8.553659 3 0.353625 9.622615 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= 0.353625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157002 4.272247 2 0.313354 8.526797 3 0.352615 9.595146 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= 0.352615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156997 4.272119 2 0.313419 8.528560 3 0.352681 9.596947 Converged root to diff. -0.000066 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -192.541956514809897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1016 % Double Excitation Contribution (+/-): 0.4811 % / 1.4173 % ||T1||/||T2|| : 7.1886 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 | | 0.984777 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.059175 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.063700 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.045039 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.042167 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.032873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1480 % Double Excitation Contribution (+/-): 68.7253 % / 31.1267 % ||T1||/||T2|| : 0.0385 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 | | -0.037847 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.209982 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.391726 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.799278 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.282363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.007695 Printed all double excitations greater than 0.199852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4573 % Double Excitation Contribution (+/-): 29.9638 % / 68.5790 % ||T1||/||T2|| : 0.1216 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 | | 0.118386 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.250646 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.571231 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.527766 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.471550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.024143 Printed all double excitations greater than 0.198537 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= 0.313419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156976 4.271534 2 0.315890 8.595808 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= 0.315890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156988 4.271855 2 0.315737 8.591644 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= 0.315737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156987 4.271835 2 0.315747 8.591902 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -192.578891251387603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1210 % Double Excitation Contribution (+/-): 0.4745 % / 1.4045 % ||T1||/||T2|| : 7.2264 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 | | 0.984880 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.058932 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.063466 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.044819 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.041735 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.032269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1371 % Double Excitation Contribution (+/-): 68.1757 % / 31.6873 % ||T1||/||T2|| : 0.0370 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 | | -0.036378 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.211061 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.395337 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.795805 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.285270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.007405 Printed all double excitations greater than 0.199863 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156864 4.268500 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156864 4.268486 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -192.737773864296685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1897 % Double Excitation Contribution (+/-): 0.4524 % / 1.3579 % ||T1||/||T2|| : 7.3647 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 | | 0.985245 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.058190 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.062684 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.044037 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.039925 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.030209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026910 ******************************************************************************* -------------------------- 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= 0.533491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3220660743 8.7638636898 2 0.3936057115 10.7105562422 3 0.4220440403 11.4844025330 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.572571769251198 @@ 4 2 -192.501032132114972 @@ 4 3 -192.472593803332018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3290 % Double Excitation Contribution : 99.6710 % ||T1||/||T2|| : 0.0575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.040068 | | 7 6 | 1 1 | 71 | | -0.040068 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.673774 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.466748 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.466748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.011472 Printed all double excitations greater than 0.199671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2185 % Double Excitation Contribution : 96.7815 % ||T1||/||T2|| : 0.1824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.126067 | | 7 6 | 1 1 | 71 | | -0.126067 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.483710 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.483710 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.483710 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.483710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.035880 Printed all double excitations greater than 0.196755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1208 % Double Excitation Contribution : 96.8792 % ||T1||/||T2|| : 0.1795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.124240 | | 7 6 | 1 1 | 71 | | -0.124240 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.309529 | | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.388281 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.564464 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.564464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.035331 Printed all double excitations greater than 0.196854 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= 0.422044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329579 8.968309 2 0.401661 10.929765 3 0.429407 11.684772 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= 0.429407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329107 8.955469 2 0.401157 10.916047 3 0.428948 11.672282 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= 0.428948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329137 8.956272 2 0.401189 10.916909 3 0.428977 11.673066 Converged root to diff. -0.000029 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -192.465660553265479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3470 % Double Excitation Contribution : 99.6530 % ||T1||/||T2|| : 0.0590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.041161 | | 7 6 | 1 1 | 71 | | -0.041161 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.673046 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.466229 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.466229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.011782 Printed all double excitations greater than 0.199653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5320 % Double Excitation Contribution : 96.4680 % ||T1||/||T2|| : 0.1913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.132090 | | 7 6 | 1 1 | 71 | | -0.132090 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.482751 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.482751 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.482751 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.482751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.037587 Printed all double excitations greater than 0.196436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5966 % Double Excitation Contribution : 96.4034 % ||T1||/||T2|| : 0.1932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.133416 | | 7 6 | 1 1 | 71 | | -0.133416 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.283388 | | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.383932 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.573343 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.573343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.037929 Printed all double excitations greater than 0.196371 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= 0.401189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330898 9.004194 2 0.403068 10.968033 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= 0.403068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330780 9.000987 2 0.402942 10.964606 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= 0.402942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330788 9.001202 2 0.402950 10.964836 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -192.491687510251211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3518 % Double Excitation Contribution : 99.6482 % ||T1||/||T2|| : 0.0594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.041445 | | 7 6 | 1 1 | 71 | | -0.041445 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.672906 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.466095 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.466095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.011862 Printed all double excitations greater than 0.199648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6167 % Double Excitation Contribution : 96.3833 % ||T1||/||T2|| : 0.1937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.133670 | | 7 6 | 1 1 | 71 | | -0.133670 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.482496 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.482496 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.482496 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.482496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.038035 Printed all double excitations greater than 0.196350 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335169 9.120421 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334911 9.113395 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334926 9.113810 Converged root to diff. -0.000015 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -192.559711472847226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3643 % Double Excitation Contribution : 99.6357 % ||T1||/||T2|| : 0.0605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.042182 | | 7 6 | 1 1 | 71 | | -0.042182 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.672357 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.465877 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.465877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.012071 Printed all double excitations greater than 0.199635 ******************************************************************************* -------------------------- 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= 0.515509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2829081056 7.6983211585 2 0.3357134117 9.1352266297 3 0.3654167577 9.9434957897 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.611729737956892 @@ 4 2 -192.558924431910270 @@ 4 3 -192.529221085920909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5587 % Double Excitation Contribution (+/-): 0.0696 % / 99.3717 % ||T1||/||T2|| : 0.0750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.051924 | | 7 6 | 1 1 | 71 | | 0.051924 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.688237 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.466951 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.466951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.014950 Printed all double excitations greater than 0.199440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7894 % Double Excitation Contribution (+/-): 0.0112 % / 99.1994 % ||T1||/||T2|| : 0.0892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.062277 | | 7 6 | 1 1 | 71 | | 0.062277 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.412628 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.555698 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.412628 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.555698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.017769 Printed all double excitations greater than 0.199209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2534 % Double Excitation Contribution (+/-): 0.1215 % / 92.6251 % ||T1||/||T2|| : 0.2797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.189039 | | 7 6 | 1 1 | 71 | | -0.189039 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.546711 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | -0.391546 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.546711 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.391546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.053864 Printed all double excitations greater than 0.192610 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= 0.365417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293444 7.985016 2 0.345976 9.414487 3 0.376730 10.251357 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= 0.376730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292702 7.964837 2 0.345253 9.394807 3 0.375936 10.229744 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= 0.375936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292755 7.966257 2 0.345304 9.396189 3 0.375989 10.231189 Converged root to diff. -0.000053 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -192.518648540330759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5890 % Double Excitation Contribution (+/-): 0.0727 % / 99.3383 % ||T1||/||T2|| : 0.0770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.053335 | | 7 6 | 1 1 | 71 | | 0.053335 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.687608 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.466154 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.466154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.015349 Printed all double excitations greater than 0.199410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7956 % Double Excitation Contribution (+/-): 0.0107 % / 99.1937 % ||T1||/||T2|| : 0.0896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.062538 | | 7 6 | 1 1 | 71 | | 0.062538 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.419573 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.550089 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.419573 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.550089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.017840 Printed all double excitations greater than 0.199203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2531 % Double Excitation Contribution (+/-): 0.1241 % / 91.6228 % ||T1||/||T2|| : 0.2999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.201704 | | 7 6 | 1 1 | 71 | | -0.201704 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.539019 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | -0.395412 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.539019 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.395412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.057457 Printed all double excitations greater than 0.191569 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= 0.345304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294745 8.020416 2 0.347243 9.448974 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= 0.347243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294621 8.017044 2 0.347123 9.445690 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= 0.347123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294629 8.017254 2 0.347130 9.445894 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -192.547507609719617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5957 % Double Excitation Contribution (+/-): 0.0732 % / 99.3312 % ||T1||/||T2|| : 0.0774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.053641 | | 7 6 | 1 1 | 71 | | 0.053641 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.687529 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.465971 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.465971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.015436 Printed all double excitations greater than 0.199403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7992 % Double Excitation Contribution (+/-): 0.0106 % / 99.1902 % ||T1||/||T2|| : 0.0898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.062679 | | 7 6 | 1 1 | 71 | | 0.062679 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.420835 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.549035 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.420835 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.549035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.017879 Printed all double excitations greater than 0.199199 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297918 8.106758 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297717 8.101304 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297730 8.101637 Converged root to diff. -0.000012 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -192.596908139946123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6070 % Double Excitation Contribution (+/-): 0.0741 % / 99.3188 % ||T1||/||T2|| : 0.0782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.054159 | | 7 6 | 1 1 | 71 | | 0.054159 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.687319 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.465731 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.465731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.015583 Printed all double excitations greater than 0.199392 ******************************************************************************* -------------------------- 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= 0.684849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1392394999 3.7888995288 2 0.1697228524 4.6183937472 3 0.4233200377 11.5191241889 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.755398343697919 @@ 5 2 -192.724914991141304 @@ 5 3 -192.471317805918403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0042 % Double Excitation Contribution : 4.9958 % ||T1||/||T2|| : 4.3608 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 | | 0.687764 | | 3 7 | 1 1 | 184 | | -0.687764 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.055790 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.110648 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.055790 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.110648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.194940 Printed all double excitations greater than 0.044703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2999 % Double Excitation Contribution : 5.7001 % ||T1||/||T2|| : 4.0674 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 | | 0.684960 | | 3 7 | 1 1 | 184 | | 0.684960 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.083462 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.110194 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.083462 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.110194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.194216 Printed all double excitations greater than 0.047750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2070 % Double Excitation Contribution : 99.7930 % ||T1||/||T2|| : 0.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.031879 | | 3 7 | 1 1 | 184 | | -0.031879 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.618492 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.298602 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.618492 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | -0.298602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.009099 Printed all double excitations greater than 0.199793 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= 0.423320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138869 3.778829 2 0.168834 4.594212 3 0.445924 12.134220 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= 0.445924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138897 3.779591 2 0.168897 4.595928 3 0.444205 12.087446 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= 0.444205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138895 3.779515 2 0.168891 4.595756 3 0.444338 12.091040 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= 0.444338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138895 3.779521 2 0.168891 4.595770 3 0.444327 12.090764 Converged root to diff. 0.000010 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -192.450310410800569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1805 % Double Excitation Contribution : 4.8195 % ||T1||/||T2|| : 4.4440 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 | | 0.688403 | | 3 7 | 1 1 | 184 | | -0.688403 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.054203 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.108921 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.054203 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.108921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195121 Printed all double excitations greater than 0.043907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5581 % Double Excitation Contribution : 5.4419 % ||T1||/||T2|| : 4.1684 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 | | 0.685891 | | 3 7 | 1 1 | 184 | | 0.685891 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.080450 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.107822 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.080450 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.107822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.194482 Printed all double excitations greater than 0.046656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1587 % Double Excitation Contribution : 99.8413 % ||T1||/||T2|| : 0.0399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.027880 | | 3 7 | 1 1 | 184 | | -0.027880 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.615957 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.301915 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.615957 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | -0.301915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.007968 Printed all double excitations greater than 0.199841 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= 0.168891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138612 3.771837 2 0.168276 4.579030 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= 0.168276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138612 3.771817 2 0.168275 4.578986 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -192.726363188012385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3306 % Double Excitation Contribution : 4.6694 % ||T1||/||T2|| : 4.5184 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 | | 0.688947 | | 3 7 | 1 1 | 184 | | -0.688947 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.052819 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.107311 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.052819 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.107311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195275 Printed all double excitations greater than 0.043218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7700 % Double Excitation Contribution : 5.2300 % ||T1||/||T2|| : 4.2568 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 | | 0.686656 | | 3 7 | 1 1 | 184 | | 0.686656 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.077926 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.105709 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.077926 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.105709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.194700 Printed all double excitations greater than 0.045739 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138586 3.771112 Converged root to diff. 0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -192.756052007720484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3445 % Double Excitation Contribution : 4.6555 % ||T1||/||T2|| : 4.5255 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 | | 0.688998 | | 3 7 | 1 1 | 184 | | -0.688998 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.052685 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.107144 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.052685 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.107144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043153 ******************************************************************************* -------------------------- 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= 0.634047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1092954160 2.9740795558 2 0.1296228600 3.5272174458 3 0.3793972269 10.3239237101 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.785342427639904 @@ 5 2 -192.765014983592522 @@ 5 3 -192.515240616662680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9119 % Double Excitation Contribution (+/-): 0.3691 % / 0.7190 % ||T1||/||T2|| : 9.5343 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 | | 0.699855 | | 3 7 | 1 1 | 184 | | 0.699855 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.035443 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.027945 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.036131 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.027945 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.036131 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.035443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7740 % Double Excitation Contribution (+/-): 0.2242 % / 1.0018 % ||T1||/||T2|| : 8.9758 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 | | -0.700659 | | 3 7 | 1 1 | 184 | | 0.700659 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.022438 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.043835 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.036353 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.043835 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.036353 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.022438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1904 % Double Excitation Contribution (+/-): 0.0365 % / 99.7731 % ||T1||/||T2|| : 0.0437 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 | | -0.030603 | | 3 7 | 1 1 | 184 | | 0.030603 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.690832 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.690832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.008728 Printed all double excitations greater than 0.199809 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= 0.379397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108561 2.954108 2 0.129045 3.511491 3 0.400376 10.894798 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= 0.400376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108611 2.955453 2 0.129085 3.512576 3 0.398848 10.853205 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= 0.398848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108605 2.955281 2 0.129079 3.512419 3 0.398960 10.856262 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= 0.398960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108605 2.955294 2 0.129079 3.512430 3 0.398952 10.856037 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -192.495685797730914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9476 % Double Excitation Contribution (+/-): 0.3538 % / 0.6986 % ||T1||/||T2|| : 9.6966 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 | | 0.699982 | | 3 7 | 1 1 | 184 | | 0.699982 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.034385 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.027226 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.035467 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.027226 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.035467 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.034385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8143 % Double Excitation Contribution (+/-): 0.2173 % / 0.9684 % ||T1||/||T2|| : 9.1289 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 | | -0.700803 | | 3 7 | 1 1 | 184 | | 0.700803 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.042769 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.035687 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.042769 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.035687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1566 % Double Excitation Contribution (+/-): 0.0396 % / 99.8038 % ||T1||/||T2|| : 0.0396 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 | | -0.027714 | | 3 7 | 1 1 | 184 | | 0.027714 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.689768 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.689767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.007914 Printed all double excitations greater than 0.199843 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= 0.129079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108041 2.939933 2 0.128640 3.500478 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= 0.128640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108039 2.939894 2 0.128639 3.500443 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -192.765998944380016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9785 % Double Excitation Contribution (+/-): 0.3408 % / 0.6807 % ||T1||/||T2|| : 9.8437 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 | | 0.700095 | | 3 7 | 1 1 | 184 | | 0.700095 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.033482 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.026610 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.034871 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.026610 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.034871 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.033482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8492 % Double Excitation Contribution (+/-): 0.2113 % / 0.9395 % ||T1||/||T2|| : 9.2680 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 | | -0.700931 | | 3 7 | 1 1 | 184 | | 0.700931 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.041834 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.035087 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.041834 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.035087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021455 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.108039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108007 2.939020 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -192.786630834503114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9804 % Double Excitation Contribution (+/-): 0.3400 % / 0.6795 % ||T1||/||T2|| : 9.8530 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 | | 0.700103 | | 3 7 | 1 1 | 184 | | 0.700103 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.033432 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.026577 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.034837 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.026577 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.034837 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.033432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020195 ******************************************************************************* -------------------------- 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= 0.609749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611554642 4.3852632552 2 0.3101715771 8.4401979564 3 0.3707875708 10.0896430488 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.733482379340700 @@ 6 2 -192.584466266454996 @@ 6 3 -192.523850272809796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5351 % Double Excitation Contribution : 6.4649 % ||T1||/||T2|| : 3.8037 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 | | 0.956790 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.122925 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.072908 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.088898 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.119096 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.057459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.193427 Printed all double excitations greater than 0.050852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7747 % Double Excitation Contribution : 11.2253 % ||T1||/||T2|| : 2.8122 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 | | 0.934087 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.131772 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.216094 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.129353 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.094391 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.077007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.188441 Printed all double excitations greater than 0.067008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0067 % Double Excitation Contribution : 92.9933 % ||T1||/||T2|| : 0.2745 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 | | 0.258269 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.520309 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | 0.764422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.052940 Printed all double excitations greater than 0.192866 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= 0.370788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161296 4.389097 2 0.313016 8.517594 3 0.392906 10.691519 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= 0.392906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161286 4.388817 2 0.312838 8.512747 3 0.391077 10.641745 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= 0.391077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161286 4.388805 2 0.312843 8.512887 3 0.391219 10.645621 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= 0.391219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161286 4.388806 2 0.312842 8.512877 3 0.391208 10.645320 Converged root to diff. 0.000011 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -192.503429535991273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9709 % Double Excitation Contribution : 6.0291 % ||T1||/||T2|| : 3.9479 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 | | 0.958667 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.113407 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.065898 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.087174 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.118032 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.053603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.193877 Printed all double excitations greater than 0.049108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1564 % Double Excitation Contribution : 8.8436 % ||T1||/||T2|| : 3.2105 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 | | 0.945633 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.121870 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.172324 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.128038 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.094856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.190952 Printed all double excitations greater than 0.059476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1898 % Double Excitation Contribution : 96.8102 % ||T1||/||T2|| : 0.1815 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 | | 0.052403 | | 1 6 | 2 1 | 113 | | 0.168041 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.541804 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | 0.772788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.035720 Printed all double excitations greater than 0.196784 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= 0.312842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161321 4.389762 2 0.313431 8.528883 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= 0.313431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161321 4.389765 2 0.313430 8.528852 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -192.581208296633719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0915 % Double Excitation Contribution : 5.9085 % ||T1||/||T2|| : 3.9906 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 | | 0.959187 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.110739 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.063955 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.086615 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.117640 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.052523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194002 Printed all double excitations greater than 0.048615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6682 % Double Excitation Contribution : 8.3318 % ||T1||/||T2|| : 3.3170 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 | | 0.948038 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.118242 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.161711 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.127550 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.094739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.191487 Printed all double excitations greater than 0.057730 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161375 4.391251 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -192.733262350739778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2835 % Double Excitation Contribution : 5.7165 % ||T1||/||T2|| : 4.0612 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 | | 0.960013 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.106418 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.060911 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.085680 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.116976 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.050675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194199 Printed all double excitations greater than 0.047818 ******************************************************************************* -------------------------- 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= 0.586153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1437887692 3.9126914451 2 0.3046931254 8.2911217026 3 0.3578269992 9.7369679553 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.750849074340806 @@ 6 2 -192.589944718144352 @@ 6 3 -192.536810844411946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5327 % Double Excitation Contribution (+/-): 0.2909 % / 1.1764 % ||T1||/||T2|| : 8.1946 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 | | 0.981746 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.042024 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.035389 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.045339 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.054692 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.032835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3021 % Double Excitation Contribution (+/-): 2.6548 % / 3.0430 % ||T1||/||T2|| : 4.0682 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 | | 0.962636 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.091794 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.109677 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.057455 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.050342 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.152692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5106 % Double Excitation Contribution (+/-): 66.9505 % / 26.5389 % ||T1||/||T2|| : 0.2639 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 | | -0.246104 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.370745 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.219314 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.805295 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.244828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.051032 Printed all double excitations greater than 0.193380 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= 0.357827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143614 3.907936 2 0.307342 8.363194 3 0.377372 10.268805 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= 0.377372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143628 3.908307 2 0.307179 8.358754 3 0.375903 10.228828 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= 0.375903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143623 3.908186 2 0.307178 8.358726 3 0.376014 10.231865 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= 0.376014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143624 3.908196 2 0.307178 8.358728 3 0.376006 10.231634 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -192.518632194934014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6143 % Double Excitation Contribution (+/-): 0.2799 % / 1.1058 % ||T1||/||T2|| : 8.4361 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 | | 0.981981 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.038182 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.034392 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.044754 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.053674 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.029930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8750 % Double Excitation Contribution (+/-): 1.6444 % / 2.4805 % ||T1||/||T2|| : 4.8211 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 | | 0.969738 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.081676 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.091881 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.057096 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.049781 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.115508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7591 % Double Excitation Contribution (+/-): 36.5129 % / 59.7279 % ||T1||/||T2|| : 0.1976 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 | | 0.108141 | | 1 6 | 2 1 | 113 | | -0.159757 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.420060 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.593275 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.608718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.038777 Printed all double excitations greater than 0.196205 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= 0.307178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143580 3.907013 2 0.307724 8.373605 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= 0.307724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143582 3.907057 2 0.307725 8.373629 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -192.586912626195044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6354 % Double Excitation Contribution (+/-): 0.2769 % / 1.0877 % ||T1||/||T2|| : 8.5018 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 | | 0.982043 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.037211 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.034099 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.044555 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.053371 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.029209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1839 % Double Excitation Contribution (+/-): 1.4678 % / 2.3482 % ||T1||/||T2|| : 5.0205 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 | | 0.971090 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.078776 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.087487 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.056966 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.049573 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.107733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039069 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143479 3.904265 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143479 3.904258 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 -192.751159005038687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6765 % Double Excitation Contribution (+/-): 0.2711 % / 1.0524 % ||T1||/||T2|| : 8.6347 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 | | 0.982180 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.035252 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.033540 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.044187 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.052783 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.027728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023009 ******************************************************************************* -------------------------- 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= 0.609749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611554643 4.3852632574 2 0.3101715793 8.4401980147 3 0.3707875839 10.0896434049 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.733482379261829 @@ 7 2 -192.584466264312795 @@ 7 3 -192.523850259720831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5351 % Double Excitation Contribution : 6.4649 % ||T1||/||T2|| : 3.8037 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 | | 0.956790 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.072908 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.122925 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.088898 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.119096 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.057459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.193427 Printed all double excitations greater than 0.050852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7747 % Double Excitation Contribution : 11.2253 % ||T1||/||T2|| : 2.8122 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 | | 0.934087 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.216094 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.131772 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.094392 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.129353 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.077007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.188441 Printed all double excitations greater than 0.067008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0067 % Double Excitation Contribution : 92.9933 % ||T1||/||T2|| : 0.2745 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 | | 0.258268 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.520310 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.764422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.052940 Printed all double excitations greater than 0.192866 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= 0.370788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161296 4.389097 2 0.313016 8.517594 3 0.392906 10.691519 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= 0.392906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161286 4.388817 2 0.312838 8.512747 3 0.391077 10.641745 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= 0.391077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161286 4.388805 2 0.312843 8.512887 3 0.391219 10.645621 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= 0.391219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161286 4.388806 2 0.312842 8.512877 3 0.391208 10.645320 Converged root to diff. 0.000011 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -192.503429535983543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9709 % Double Excitation Contribution : 6.0291 % ||T1||/||T2|| : 3.9479 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 | | 0.958667 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.065898 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.113407 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.087174 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.118032 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.053603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.193877 Printed all double excitations greater than 0.049108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1564 % Double Excitation Contribution : 8.8436 % ||T1||/||T2|| : 3.2105 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 | | 0.945633 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.172324 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.121870 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.094856 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.128038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.190952 Printed all double excitations greater than 0.059476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1898 % Double Excitation Contribution : 96.8102 % ||T1||/||T2|| : 0.1815 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 | | 0.052403 | | 1 7 | 2 1 | 121 | | 0.168041 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.541804 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.772787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.035720 Printed all double excitations greater than 0.196784 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= 0.312842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161321 4.389762 2 0.313431 8.528883 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= 0.313431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161321 4.389765 2 0.313430 8.528852 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -192.581208296635282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0915 % Double Excitation Contribution : 5.9085 % ||T1||/||T2|| : 3.9906 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 | | 0.959187 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.063955 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.110739 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.086615 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.117640 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.052523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194002 Printed all double excitations greater than 0.048615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6682 % Double Excitation Contribution : 8.3318 % ||T1||/||T2|| : 3.3170 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 | | 0.948038 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.161711 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.118242 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.094739 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.127550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.191487 Printed all double excitations greater than 0.057730 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161375 4.391251 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -192.733262350739665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2835 % Double Excitation Contribution : 5.7165 % ||T1||/||T2|| : 4.0612 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 | | 0.960013 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.060911 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.106418 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.085680 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.116976 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.050675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194199 Printed all double excitations greater than 0.047818 ******************************************************************************* -------------------------- 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= 0.586153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1437887692 3.9126914440 2 0.3046931256 8.2911217077 3 0.3578269997 9.7369679698 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.750849074383183 @@ 7 2 -192.589944717957280 @@ 7 3 -192.536810843880318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5327 % Double Excitation Contribution (+/-): 0.2909 % / 1.1764 % ||T1||/||T2|| : 8.1946 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 | | 0.981746 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.042024 | | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.035389 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.045339 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.054692 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.032834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3021 % Double Excitation Contribution (+/-): 2.6548 % / 3.0430 % ||T1||/||T2|| : 4.0682 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 | | 0.962636 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.152692 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.109679 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.091792 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.050342 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.057455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5106 % Double Excitation Contribution (+/-): 66.9505 % / 26.5389 % ||T1||/||T2|| : 0.2639 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 | | -0.246104 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.805295 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.219280 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.370779 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.244794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.051032 Printed all double excitations greater than 0.193380 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= 0.357827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143614 3.907936 2 0.307342 8.363194 3 0.377372 10.268805 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= 0.377372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143628 3.908307 2 0.307179 8.358754 3 0.375903 10.228828 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= 0.375903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143623 3.908186 2 0.307178 8.358726 3 0.376014 10.231865 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= 0.376014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143624 3.908196 2 0.307178 8.358728 3 0.376006 10.231634 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -192.518632194914403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6143 % Double Excitation Contribution (+/-): 0.2799 % / 1.1058 % ||T1||/||T2|| : 8.4361 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 | | 0.981981 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.038181 | | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.034392 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.044754 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.053674 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.029931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8750 % Double Excitation Contribution (+/-): 1.6444 % / 2.4805 % ||T1||/||T2|| : 4.8211 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 | | 0.969738 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.115508 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.091882 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.081675 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.049781 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.057096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7591 % Double Excitation Contribution (+/-): 36.5092 % / 59.7316 % ||T1||/||T2|| : 0.1976 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 | | 0.108147 | | 1 7 | 2 1 | 121 | | -0.159754 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.593245 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.420191 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.608615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.038777 Printed all double excitations greater than 0.196205 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= 0.307178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143580 3.907013 2 0.307724 8.373605 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= 0.307724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143582 3.907057 2 0.307725 8.373629 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -192.586912626472071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6354 % Double Excitation Contribution (+/-): 0.2769 % / 1.0877 % ||T1||/||T2|| : 8.5018 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 | | 0.982043 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.037211 | | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.034099 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.044555 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.053371 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.029209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1839 % Double Excitation Contribution (+/-): 1.4678 % / 2.3482 % ||T1||/||T2|| : 5.0205 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 | | 0.971090 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.107733 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.087487 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.078776 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.049573 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.056966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039069 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143479 3.904265 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143479 3.904258 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 -192.751159005060998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6765 % Double Excitation Contribution (+/-): 0.2711 % / 1.0524 % ||T1||/||T2|| : 8.6347 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 | | 0.982180 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.035252 | | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.033540 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.044187 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.052783 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.027728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023009 ******************************************************************************* -------------------------- 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= 0.636956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1391622073 3.7867962902 2 0.1450036551 3.9457501708 3 0.3688139432 10.0359379108 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.755475636295841 @@ 8 2 -192.749634188488159 @@ 8 3 -192.525823900376054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0441 % Double Excitation Contribution : 4.9559 % ||T1||/||T2|| : 4.3792 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 | | 0.687909 | | 3 6 | 1 1 | 71 | | 0.687909 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.090404 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.075310 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.075310 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.090404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5223 % Double Excitation Contribution : 4.4777 % ||T1||/||T2|| : 4.6188 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 | | 0.689537 | | 3 6 | 1 1 | 71 | | -0.689537 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.091659 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.072416 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.072416 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.091659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195471 Printed all double excitations greater than 0.042321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6610 % Double Excitation Contribution : 99.3390 % ||T1||/||T2|| : 0.0816 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 | | -0.057153 | | 3 6 | 1 1 | 71 | | 0.057153 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.693396 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.693396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.016261 Printed all double excitations greater than 0.199338 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= 0.368814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138807 3.777134 2 0.144615 3.935165 3 0.396961 10.801858 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= 0.396961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138841 3.778051 2 0.144650 3.936139 3 0.394380 10.731613 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= 0.394380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138837 3.777943 2 0.144646 3.936018 3 0.394619 10.738138 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= 0.394619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138837 3.777953 2 0.144646 3.936030 3 0.394597 10.737534 Converged root to diff. 0.000022 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -192.500040722094184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2104 % Double Excitation Contribution : 4.7896 % ||T1||/||T2|| : 4.4585 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 | | 0.688511 | | 3 6 | 1 1 | 71 | | 0.688511 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.088685 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.073883 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.073883 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.088685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195152 Printed all double excitations greater than 0.043771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6719 % Double Excitation Contribution : 4.3281 % ||T1||/||T2|| : 4.7016 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 | | 0.690079 | | 3 6 | 1 1 | 71 | | -0.690079 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.089877 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.070779 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.070779 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.089877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195624 Printed all double excitations greater than 0.041608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5132 % Double Excitation Contribution : 99.4868 % ||T1||/||T2|| : 0.0718 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 | | -0.050309 | | 3 6 | 1 1 | 71 | | 0.050309 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.692573 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.692573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.014328 Printed all double excitations greater than 0.199486 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= 0.144646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138593 3.771307 2 0.144375 3.928637 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= 0.144375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138593 3.771298 2 0.144374 3.928627 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -192.750263467857451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3421 % Double Excitation Contribution : 4.6579 % ||T1||/||T2|| : 4.5242 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 | | 0.688988 | | 3 6 | 1 1 | 71 | | 0.688988 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.087248 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.072640 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.072640 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.087248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.043164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7897 % Double Excitation Contribution : 4.2103 % ||T1||/||T2|| : 4.7698 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 | | 0.690506 | | 3 6 | 1 1 | 71 | | -0.690506 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.088402 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.069432 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.069432 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.088402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.195744 Printed all double excitations greater than 0.041038 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138588 3.771174 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -192.756049728005195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3443 % Double Excitation Contribution : 4.6557 % ||T1||/||T2|| : 4.5254 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 | | 0.688997 | | 3 6 | 1 1 | 71 | | 0.688997 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.087226 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.072619 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.072619 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.087226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043154 ******************************************************************************* -------------------------- 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= 0.604634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1295452575 3.5251057735 2 0.1456784651 3.9641126838 3 0.3552546551 9.6669709122 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.765092586123416 @@ 8 2 -192.748959378533783 @@ 8 3 -192.539383188493673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7797 % Double Excitation Contribution (+/-): 0.2231 % / 0.9972 % ||T1||/||T2|| : 8.9970 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 | | 0.700679 | | 3 6 | 1 1 | 71 | | 0.700679 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.022328 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.042175 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.022328 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.037780 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.037780 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.042175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4915 % Double Excitation Contribution (+/-): 0.3020 % / 1.2065 % ||T1||/||T2|| : 8.0802 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 | | -0.700241 | | 3 6 | 1 1 | 71 | | 0.700241 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.027358 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.027358 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.042226 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.038842 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.038842 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.042226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8054 % Double Excitation Contribution (+/-): 98.6630 % / 0.5316 % ||T1||/||T2|| : 0.0901 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 | | -0.063174 | | 3 6 | 1 1 | 71 | | 0.063174 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.975533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.017949 Printed all double excitations greater than 0.199193 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= 0.355255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129006 3.510419 2 0.145432 3.957411 3 0.378696 10.304836 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= 0.378696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129041 3.511397 2 0.145449 3.957859 3 0.376746 10.251780 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= 0.376746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129034 3.511199 2 0.145457 3.958098 3 0.376910 10.256239 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= 0.376910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129035 3.511215 2 0.145458 3.958113 3 0.376896 10.255864 Converged root to diff. 0.000014 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -192.517741753167769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8175 % Double Excitation Contribution (+/-): 0.2168 % / 0.9657 % ||T1||/||T2|| : 9.1417 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 | | 0.700815 | | 3 6 | 1 1 | 71 | | 0.700815 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.041357 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.036956 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.036956 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.041357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5631 % Double Excitation Contribution (+/-): 0.2831 % / 1.1538 % ||T1||/||T2|| : 8.2822 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 | | -0.700496 | | 3 6 | 1 1 | 71 | | 0.700496 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.025211 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.025211 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.041353 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.038176 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.038176 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.041353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6416 % Double Excitation Contribution (+/-): 98.7868 % / 0.5716 % ||T1||/||T2|| : 0.0804 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 | | -0.056360 | | 3 6 | 1 1 | 71 | | 0.056360 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.974565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.016021 Printed all double excitations greater than 0.199357 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= 0.145458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128661 3.501039 2 0.145273 3.953069 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= 0.145273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128660 3.501024 2 0.145272 3.953055 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -192.749365739897200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8473 % Double Excitation Contribution (+/-): 0.2116 % / 0.9411 % ||T1||/||T2|| : 9.2603 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 | | 0.700924 | | 3 6 | 1 1 | 71 | | 0.700924 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.040699 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.036291 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.036291 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.040699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6140 % Double Excitation Contribution (+/-): 0.2705 % / 1.1155 % ||T1||/||T2|| : 8.4351 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 | | -0.700678 | | 3 6 | 1 1 | 71 | | 0.700678 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.023780 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.023780 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.040655 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.037603 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.037603 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.040655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023546 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128640 3.500470 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -192.765997922510195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8490 % Double Excitation Contribution (+/-): 0.2113 % / 0.9397 % ||T1||/||T2|| : 9.2673 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 | | 0.700931 | | 3 6 | 1 1 | 71 | | 0.700931 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.040667 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.036260 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.036260 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.040667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021457 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -192.2530105545 Total MP2 energy: -192.8853932733 Total CC2 energy: -192.8873118930 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5255936 | 14.30213 | 115354.451 | 97.92 | | ^1Ag | 2 | 0.6693452 | 18.21381 | 146904.294 | 95.69 | | ^1Ag | 3 | 0.9669992 | 26.31339 | 212231.796 | 0.71 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4776458 | 12.99740 | 104831.146 | 99.47 | | ^3Ag | 2 | 0.5016884 | 13.65163 | 110107.869 | 99.35 | | ^3Ag | 3 | 1.0072907 | 27.40977 | 221074.759 | 0.53 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1667657 | 4.53793 | 36600.844 | 95.71 | | ^1B3u | 2 | 0.7925593 | 21.56663 | 173946.650 | 93.94 | | ^1B3u | 3 | 1.0358912 | 28.18803 | 227351.833 | 0.19 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1526001 | 4.15246 | 33491.858 | 98.74 | | ^3B3u | 2 | 0.7704560 | 20.96517 | 169095.535 | 98.58 | | ^3B3u | 3 | 1.0366448 | 28.20854 | 227517.240 | 0.71 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1667660 | 4.53793 | 36600.899 | 95.71 | | ^1B2u | 2 | 0.7925591 | 21.56663 | 173946.617 | 93.94 | | ^1B2u | 3 | 1.0358912 | 28.18803 | 227351.833 | 0.19 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1526000 | 4.15246 | 33491.833 | 98.74 | | ^3B2u | 2 | 0.7704566 | 20.96519 | 169095.682 | 98.58 | | ^3B2u | 3 | 1.0366445 | 28.20853 | 227517.171 | 0.72 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5217934 | 14.19872 | 114520.423 | 97.60 | | ^1B1g | 2 | 0.5255937 | 14.30213 | 115354.481 | 96.88 | | ^1B1g | 3 | 0.9671067 | 26.31631 | 212255.387 | 0.15 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5016884 | 13.65163 | 110107.869 | 99.35 | | ^3B1g | 2 | 0.5199260 | 14.14791 | 114110.559 | 99.14 | | ^3B1g | 3 | 0.9671078 | 26.31634 | 212255.636 | 0.59 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1378337 | 3.75065 | 30251.007 | 96.90 | | ^1B1u | 2 | 0.1667202 | 4.53669 | 36590.844 | 96.32 | | ^1B1u | 3 | 1.0168144 | 27.66893 | 223164.965 | 0.26 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1060033 | 2.88450 | 23265.034 | 99.21 | | ^3B1u | 2 | 0.1264322 | 3.44040 | 27748.668 | 99.12 | | ^3B1u | 3 | 1.0166692 | 27.66498 | 223133.088 | 0.31 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1625585 | 4.42344 | 35677.465 | 96.61 | | ^1B2g | 2 | 0.3170675 | 8.62784 | 69588.266 | 96.44 | | ^1B2g | 3 | 0.8193019 | 22.29434 | 179815.982 | 97.96 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1433647 | 3.90115 | 31464.904 | 99.09 | | ^3B2g | 2 | 0.3122704 | 8.49731 | 68535.439 | 98.82 | | ^3B2g | 3 | 0.7987691 | 21.73561 | 175309.546 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1625585 | 4.42344 | 35677.464 | 96.61 | | ^1B3g | 2 | 0.3170675 | 8.62784 | 69588.266 | 96.44 | | ^1B3g | 3 | 0.8193020 | 22.29434 | 179815.993 | 97.96 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1433649 | 3.90116 | 31464.964 | 99.09 | | ^3B3g | 2 | 0.3122707 | 8.49732 | 68535.498 | 98.82 | | ^3B3g | 3 | 0.7987707 | 21.73566 | 175309.898 | 99.43 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1378337 | 3.75064 | 30250.990 | 96.90 | | ^1Au | 2 | 0.1431494 | 3.89529 | 31417.660 | 97.14 | | ^1Au | 3 | 1.0169489 | 27.67259 | 223194.474 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1264320 | 3.44039 | 27748.623 | 99.12 | | ^3Au | 2 | 0.1439443 | 3.91692 | 31592.111 | 99.00 | | ^3Au | 3 | 1.0167043 | 27.66593 | 223140.789 | 0.17 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -192.3617183384 2 ^1Ag -192.2179666720 3 ^1Ag -191.9203126721 1 ^3Ag -192.4096660435 2 ^3Ag -192.3856235244 3 ^3Ag -191.8800211672 1 ^1B3u -192.7205461748 2 ^1B3u -192.0947526339 3 ^1B3u -191.8514207100 1 ^3B3u -192.7347117593 2 ^3B3u -192.1168559407 3 ^3B3u -191.8506670635 1 ^1B2u -192.7205459252 2 ^1B2u -192.0947527827 3 ^1B2u -191.8514207130 1 ^3B2u -192.7347118708 2 ^3B2u -192.1168552698 3 ^3B2u -191.8506673783 1 ^1B1g -192.3655184485 2 ^1B1g -192.3617182016 3 ^1B1g -191.9202051820 1 ^3B1g -192.3856235244 2 ^3B1g -192.3673859260 3 ^3B1g -191.9202040460 1 ^1B1u -192.7494781601 2 ^1B1u -192.7205917372 3 ^1B1u -191.8704974882 1 ^3B1u -192.7813085976 2 ^3B1u -192.7608796568 3 ^3B1u -191.8706427265 1 ^1B2g -192.7247534008 2 ^1B2g -192.5702444188 3 ^1B2g -192.0680099857 1 ^3B2g -192.7439472420 2 ^3B2g -192.5750414524 3 ^3B2g -192.0885428190 1 ^1B3g -192.7247534041 2 ^1B3g -192.5702444183 3 ^1B3g -192.0680099365 1 ^3B3g -192.7439469672 2 ^3B3g -192.5750411842 3 ^3B3g -192.0885412151 1 ^1Au -192.7494782379 2 ^1Au -192.7441625009 3 ^1Au -191.8703630325 1 ^3Au -192.7608798610 2 ^3Au -192.7433676408 3 ^3Au -191.8706076409 Total SCF energy: -192.2530105545 Total RSTAR energy: -192.8873118930 Total CCSD energy: -192.8803829088 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5089934 | 13.85042 | 111711.142 | 67.47 | | ^1Ag | 2 | 0.5161460 | 14.04505 | 113280.958 | 0.44 | | ^1Ag | 3 | 0.5334910 | 14.51703 | 117087.740 | 43.52 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4711626 | 12.82099 | 103408.228 | 98.74 | | ^3Ag | 2 | 0.4940149 | 13.44283 | 108423.738 | 97.53 | | ^3Ag | 3 | 0.5413379 | 14.73055 | 118809.927 | 2.48 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1733802 | 4.71792 | 38052.564 | 95.80 | | ^1B3u | 2 | 0.5569538 | 15.15548 | 122237.231 | 0.02 | | ^1B3u | 3 | 0.6564398 | 17.86264 | 144071.884 | 0.04 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1577667 | 4.29305 | 34625.792 | 98.87 | | ^3B3u | 2 | 0.5068741 | 13.79275 | 111246.004 | 0.00 | | ^3B3u | 3 | 0.5329619 | 14.50263 | 116971.606 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1733802 | 4.71792 | 38052.565 | 95.80 | | ^1B2u | 2 | 0.5569538 | 15.15548 | 122237.231 | 0.02 | | ^1B2u | 3 | 0.6564398 | 17.86264 | 144071.884 | 0.04 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1577668 | 4.29305 | 34625.819 | 98.87 | | ^3B2u | 2 | 0.5068741 | 13.79275 | 111246.005 | 0.00 | | ^3B2u | 3 | 0.5538207 | 15.07023 | 121549.599 | 0.77 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5089933 | 13.85041 | 111711.119 | 53.28 | | ^1B1g | 2 | 0.5138003 | 13.98122 | 112766.129 | 90.74 | | ^1B1g | 3 | 0.5334909 | 14.51703 | 117087.725 | 29.70 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4881573 | 13.28344 | 107138.137 | 26.50 | | ^3B1g | 2 | 0.4940151 | 13.44283 | 108423.781 | 97.53 | | ^3B1g | 3 | 0.5155087 | 14.02771 | 113141.086 | 94.53 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1388123 | 3.77727 | 30465.769 | 96.57 | | ^1B1u | 2 | 0.1698907 | 4.62296 | 37286.707 | 96.27 | | ^1B1u | 3 | 0.6848487 | 18.63568 | 150306.907 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1058733 | 2.88096 | 23236.500 | 99.24 | | ^3B1u | 2 | 0.1273391 | 3.46507 | 27947.693 | 99.15 | | ^3B1u | 3 | 0.6340468 | 17.25329 | 139157.184 | 0.06 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1641170 | 4.46585 | 36019.522 | 96.33 | | ^1B2g | 2 | 0.3201859 | 8.71270 | 70272.687 | 96.24 | | ^1B2g | 3 | 0.6097492 | 16.59212 | 133824.481 | 0.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1439439 | 3.91691 | 31592.033 | 99.10 | | ^3B2g | 2 | 0.3146825 | 8.56295 | 69064.819 | 98.80 | | ^3B2g | 3 | 0.5861532 | 15.95004 | 128645.766 | 0.21 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1641170 | 4.46585 | 36019.522 | 96.33 | | ^1B3g | 2 | 0.3201859 | 8.71270 | 70272.683 | 96.24 | | ^1B3g | 3 | 0.6097491 | 16.59212 | 133824.454 | 0.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1439439 | 3.91691 | 31592.033 | 99.10 | | ^3B3g | 2 | 0.3146825 | 8.56295 | 69064.820 | 98.80 | | ^3B3g | 3 | 0.5861532 | 15.95004 | 128645.766 | 0.21 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1388123 | 3.77727 | 30465.769 | 96.57 | | ^1Au | 2 | 0.1442383 | 3.92492 | 31656.643 | 96.90 | | ^1Au | 3 | 0.6369560 | 17.33245 | 139795.680 | 0.11 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1273391 | 3.46507 | 27947.692 | 99.15 | | ^3Au | 2 | 0.1454231 | 3.95716 | 31916.672 | 99.03 | | ^3Au | 3 | 0.6046340 | 16.45293 | 132701.820 | 0.14 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -192.3713894887 2 ^1Ag -192.3642368837 3 ^1Ag -192.3468919072 1 ^3Ag -192.4092203501 2 ^3Ag -192.3863680056 3 ^3Ag -192.3390450442 1 ^1B3u -192.7070026662 2 ^1B3u -192.3234290987 3 ^1B3u -192.2239431001 1 ^3B3u -192.7226161908 2 ^3B3u -192.3735088140 3 ^3B3u -192.3474210536 1 ^1B2u -192.7070026660 2 ^1B2u -192.3234290979 3 ^1B2u -192.2239431000 1 ^3B2u -192.7226160680 2 ^3B2u -192.3735088112 3 ^3B2u -192.3265621787 1 ^1B1g -192.3713895925 2 ^1B1g -192.3665826171 3 ^1B1g -192.3468919728 1 ^3B1g -192.3922256348 2 ^3B1g -192.3863678083 3 ^3B1g -192.3648741849 1 ^1B1u -192.7415706491 2 ^1B1u -192.7104921709 3 ^1B1u -192.1955342412 1 ^3B1u -192.7745096226 2 ^3B1u -192.7530438502 3 ^3B1u -192.2463361212 1 ^1B2g -192.7162658871 2 ^1B2g -192.5601969865 3 ^1B2g -192.2706337016 1 ^3B2g -192.7364390117 2 ^3B2g -192.5657004342 3 ^3B2g -192.2942296630 1 ^1B3g -192.7162658896 2 ^1B3g -192.5601970022 3 ^1B3g -192.2706338276 1 ^3B3g -192.7364390121 2 ^3B3g -192.5657004340 3 ^3B3g -192.2942296630 1 ^1Au -192.7415706490 2 ^1Au -192.7361446309 3 ^1Au -192.2434269182 1 ^3Au -192.7530438510 2 ^3Au -192.7349598492 3 ^3Au -192.2757489236 Total SCF energy: -192.2530105545 Total RSTAR energy: -192.8803829088 Total CC3 energy: -192.8946378436 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3315350 | 9.02153 | 72763.518 | 0.01 | | ^1Ag | 2 | 0.3349267 | 9.11382 | 73507.905 | 0.67 | | ^1Ag | 3 | 0.3808465 | 10.36336 | 83586.154 | 0.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3447878 | 9.38215 | 75672.168 | 5.30 | | ^3Ag | 2 | 0.3471302 | 9.44589 | 76186.274 | 0.80 | | ^3Ag | 3 | 0.3759895 | 10.23119 | 82520.155 | 8.25 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1706486 | 4.64359 | 37453.046 | 93.50 | | ^1B3u | 2 | 0.3439004 | 9.35801 | 75477.424 | 0.39 | | ^1B3u | 3 | 0.4527113 | 12.31890 | 99358.648 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1568640 | 4.26849 | 34427.663 | 98.19 | | ^3B3u | 2 | 0.3157464 | 8.59190 | 69298.330 | 0.14 | | ^3B3u | 3 | 0.3429421 | 9.33193 | 75267.083 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1706486 | 4.64359 | 37453.046 | 93.50 | | ^1B2u | 2 | 0.3439004 | 9.35801 | 75477.424 | 0.39 | | ^1B2u | 3 | 0.4527113 | 12.31890 | 99358.648 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1568640 | 4.26849 | 34427.664 | 98.19 | | ^3B2u | 2 | 0.3157466 | 8.59190 | 69298.366 | 0.14 | | ^3B2u | 3 | 0.3526813 | 9.59695 | 77404.604 | 1.46 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3349264 | 9.11381 | 73507.841 | 0.36 | | ^1B1g | 2 | 0.4029503 | 10.96484 | 88437.375 | 3.62 | | ^1B1g | 3 | 0.4289773 | 11.67307 | 94149.632 | 3.60 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2977297 | 8.10164 | 65344.116 | 0.61 | | ^3B1g | 2 | 0.3471302 | 9.44589 | 76186.279 | 0.80 | | ^3B1g | 3 | 0.3759893 | 10.23119 | 82520.113 | 8.25 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1385858 | 3.77111 | 30416.075 | 95.34 | | ^1B1u | 2 | 0.1682747 | 4.57899 | 36932.018 | 94.77 | | ^1B1u | 3 | 0.4443274 | 12.09076 | 97518.599 | 0.16 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1080070 | 2.93902 | 23704.798 | 98.98 | | ^3B1u | 2 | 0.1286389 | 3.50044 | 28232.975 | 98.85 | | ^3B1u | 3 | 0.3989520 | 10.85604 | 87559.852 | 0.16 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1613755 | 4.39125 | 35417.826 | 94.28 | | ^1B2g | 2 | 0.3134295 | 8.52885 | 68789.834 | 91.67 | | ^1B2g | 3 | 0.3912083 | 10.64532 | 85860.298 | 3.19 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1434788 | 3.90426 | 31489.965 | 98.68 | | ^3B2g | 2 | 0.3077252 | 8.37363 | 67537.878 | 96.18 | | ^3B2g | 3 | 0.3760056 | 10.23163 | 82523.700 | 3.76 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1613755 | 4.39125 | 35417.826 | 94.28 | | ^1B3g | 2 | 0.3134295 | 8.52885 | 68789.834 | 91.67 | | ^1B3g | 3 | 0.3912083 | 10.64532 | 85860.298 | 3.19 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1434788 | 3.90426 | 31489.965 | 98.68 | | ^3B3g | 2 | 0.3077252 | 8.37363 | 67537.878 | 96.18 | | ^3B3g | 3 | 0.3760056 | 10.23163 | 82523.700 | 3.76 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1385881 | 3.77117 | 30416.575 | 95.34 | | ^1Au | 2 | 0.1443744 | 3.92863 | 31686.513 | 95.79 | | ^1Au | 3 | 0.3945971 | 10.73753 | 86604.057 | 0.51 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1286399 | 3.50047 | 28233.199 | 98.85 | | ^3Au | 2 | 0.1452721 | 3.95306 | 31883.541 | 98.61 | | ^3Au | 3 | 0.3768961 | 10.25586 | 82719.130 | 0.64 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -192.5631028561 2 ^1Ag -192.5597111835 3 ^1Ag -192.5137912993 1 ^3Ag -192.5498500748 2 ^3Ag -192.5475076325 3 ^3Ag -192.5186483508 1 ^1B3u -192.7239892082 2 ^1B3u -192.5507373940 3 ^1B3u -192.4419265268 1 ^3B3u -192.7377738657 2 ^3B3u -192.5788914150 3 ^3B3u -192.5516957754 1 ^1B2u -192.7239892082 2 ^1B2u -192.5507373940 3 ^1B2u -192.4419265268 1 ^3B2u -192.7377738643 2 ^3B2u -192.5788912514 3 ^3B2u -192.5419565148 1 ^1B1g -192.5597114728 2 ^1B1g -192.4916875103 3 ^1B1g -192.4656605533 1 ^3B1g -192.5969081399 2 ^3B1g -192.5475076097 3 ^3B1g -192.5186485403 1 ^1B1u -192.7560520077 2 ^1B1u -192.7263631880 3 ^1B1u -192.4503104108 1 ^3B1u -192.7866308345 2 ^3B1u -192.7659989444 3 ^3B1u -192.4956857977 1 ^1B2g -192.7332623507 2 ^1B2g -192.5812082966 3 ^1B2g -192.5034295360 1 ^3B2g -192.7511590050 2 ^3B2g -192.5869126262 3 ^3B2g -192.5186321949 1 ^1B3g -192.7332623507 2 ^1B3g -192.5812082966 3 ^1B3g -192.5034295360 1 ^3B3g -192.7511590051 2 ^3B3g -192.5869126265 3 ^3B3g -192.5186321949 1 ^1Au -192.7560497280 2 ^1Au -192.7502634679 3 ^1Au -192.5000407221 1 ^3Au -192.7659979225 2 ^3Au -192.7493657399 3 ^3Au -192.5177417532 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 254246.215 66480.586 Date and time (Linux) : Thu Jan 23 14:27:35 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 70 hours 37 minutes 30 seconds Total wall time used in DALTON: 18 hours 28 minutes 2 seconds Date and time (Linux) : Thu Jan 23 14:27:35 2020 Host name : nazare034.cluster