************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:00:33 2020 Host name : nazare073.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 1.400 ******************************************************************* *********** 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 0.70000000 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 0.7000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000 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: 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.213693 0.000000 1.000000 0.000000 IC 5.213693 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 96933.02 MHz ( 3.233338 cm-1) @ Nuclear repulsion energy : 57.857142857143 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 2.45 seconds Total CPU time used in HERMIT: 2.64 seconds Total wall time used in HERMIT: 0.67 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.496021 -2.263869 -0.629950 Huckel EHT eigenvalues for symmetry : 2 -0.964625 Huckel EHT eigenvalues for symmetry : 3 -0.964625 Huckel EHT eigenvalues for symmetry : 5 -26.453360 -1.260442 -0.266759 Huckel EHT eigenvalues for symmetry : 6 -0.495375 Huckel EHT eigenvalues for symmetry : 7 -0.495375 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:00:34 2020 Host name : nazare073.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -196.036401484 6.86D+00 -1.96D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.957717 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -197.073103581 1.73D+00 -1.04D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948343 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -197.163119712 5.55D-01 -9.00D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.965342 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -197.172913224 8.83D-02 -9.79D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960324 @ MULPOP F _1 0.00; F _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -197.173466093 1.59D-02 -5.53D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.961020 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -197.173480875 2.04D-03 -1.48D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960906 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -197.173481170 3.81D-04 -2.95D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960915 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -197.173481176 1.97D-05 -6.18D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960912 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -197.173481176 1.13D-06 -1.98D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960912 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 10 -197.173481176 2.25D-07 -1.14D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -197.173481176430 2.25D-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 -26.41963486 -2.76163670 -1.09095470 0.46946332 0.59295373 1.29704014 1.73052184 2.01188351 2.68233084 4.25627413 4.28023594 5.04904106 5.17441153 5.61462277 8.00593211 10.97779610 11.27301269 11.84538645 12.20148152 14.17589176 14.84295057 15.36424259 15.36906424 2 B3u -1.31225769 0.47907173 1.82001227 1.99242988 4.01745956 4.66697984 4.98889546 6.21994167 11.05274983 12.59014189 14.31260426 14.88997326 14.99612761 17.72020069 30.91097358 33.83449231 3 B2u -1.31225769 0.47907173 1.82001227 1.99242988 4.01745956 4.66697984 4.98889546 6.21994167 11.05274983 12.59014189 14.31260426 14.88997326 14.99612761 17.72020069 30.91097358 33.83449231 4 B1g 1.29704014 4.25627413 5.17441153 11.27301269 12.20148152 14.84295057 15.36424259 30.92170550 5 B1u -26.40717562 -1.24546930 0.40042737 1.06057012 1.47008958 1.96066422 2.23436535 2.84024642 4.13154927 5.22128842 5.76490647 5.91440339 6.47618172 7.16042955 10.23880783 11.72572063 12.37722409 14.03326145 14.45112393 15.13530282 16.37848787 18.46803768 6 B2g -0.32829768 0.71484014 2.16448080 2.65321902 4.84568018 5.02309549 5.68516470 8.64756535 12.71275151 14.18292232 14.83173860 15.38735658 16.27327585 22.76815828 32.08846950 37.72882916 7 B3g -0.32829768 0.71484014 2.16448080 2.65321902 4.84568018 5.02309549 5.68516470 8.64756535 12.71275151 14.18292232 14.83173860 15.38735658 16.27327585 22.76815828 32.08846950 37.72882916 8 Au 1.96066422 5.22128842 6.47618172 12.37722409 14.03326145 15.13530282 18.76438390 31.58177423 E(LUMO) : 0.40042737 au (symmetry 5) - E(HOMO) : -0.32829768 au (symmetry 7) ------------------------------------------ gap : 0.72872506 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.633 0.317 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -197.173481176430 @ Nuclear repulsion: 57.857142857143 @ Electronic energy: -255.030624033573 @ Final gradient norm: 0.000000225358 Date and time (Linux) : Wed Jan 22 20:00:34 2020 Host name : nazare073.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 0.7084 -0.0165 0.0035 0.0847 0.0187 0.0000 -0.1117 2 F :s 0.0105 0.6590 0.2673 0.0775 0.0038 0.0000 -0.6840 3 F :s 0.0007 0.0115 -0.0314 -0.8346 -0.5366 0.0000 2.0189 4 F :s -0.0023 -0.1314 0.0812 0.0842 -0.0592 0.0000 -0.7779 5 F :s -0.0033 -0.1466 0.1851 2.8976 0.5923 -0.0000 -2.2942 6 F :pz -0.0177 -0.4590 0.7050 -0.2005 0.1033 -0.0000 0.2319 7 F :pz 0.0078 -0.0024 -0.0033 0.2085 -0.1473 -0.0000 0.0912 8 F :pz 0.0102 0.1779 -0.1226 -0.9744 1.1077 0.0000 -1.5610 9 F :pz 0.0042 0.1047 -0.1018 0.3456 -1.8688 0.0000 1.5568 10 F :dxx -0.0007 -0.0012 0.0022 -0.0307 -0.0094 0.0068 0.0534 11 F :dyy -0.0007 -0.0012 0.0022 -0.0307 -0.0094 -0.0068 0.0534 12 F :dzz 0.0002 0.0071 -0.0063 -0.0298 -0.0008 -0.0000 -0.0027 13 F :dxx -0.0002 -0.0087 0.0066 -0.0580 -0.0190 0.0244 0.1220 14 F :dyy -0.0002 -0.0087 0.0066 -0.0580 -0.0190 -0.0244 0.1220 15 F :dzz -0.0010 0.0253 -0.0189 -0.0628 -0.1194 0.0000 0.3129 16 F :dxx -0.0001 -0.0005 -0.0066 -0.5426 -0.2587 0.2922 1.0488 17 F :dyy -0.0001 -0.0005 -0.0066 -0.5426 -0.2587 -0.2922 1.0488 18 F :dzz -0.0003 0.0034 -0.0190 -0.5597 0.0367 -0.0000 -0.1375 22 F :fxxz -0.0004 -0.0061 0.0026 0.1019 -0.1025 -0.0005 0.0971 23 F :fyyz -0.0004 -0.0061 0.0026 0.1019 -0.1025 0.0005 0.0971 24 F :fzzz -0.0003 -0.0089 0.0046 0.1029 -0.1757 -0.0000 0.3325 25 F :g500 -0.0001 0.0005 -0.0003 -0.0100 -0.0052 -0.0057 0.0206 26 F :g500 -0.0002 0.0010 -0.0006 -0.0201 -0.0104 -0.0000 0.0413 27 F :g500 -0.0001 -0.0004 0.0003 -0.0200 -0.0043 -0.0034 0.0260 28 F :g500 -0.0001 0.0005 -0.0003 -0.0100 -0.0052 0.0057 0.0206 29 F :g500 -0.0001 -0.0004 0.0003 -0.0200 -0.0043 0.0034 0.0260 30 F :g500 0.0000 -0.0003 -0.0002 -0.0095 0.0078 -0.0000 -0.0179 Orbital 8 9 10 11 12 13 1 F :s -0.1956 -0.0485 -0.0000 0.1647 0.3680 0.0000 2 F :s -1.1166 -0.2179 -0.0000 0.4117 0.8113 0.0000 3 F :s 1.4355 -0.7592 0.0000 -4.8483 -3.8735 -0.0000 4 F :s -2.6584 -4.6658 -0.0000 4.9078 8.0691 0.0000 5 F :s -2.4921 0.8714 -0.0000 1.7992 2.1974 0.0000 6 F :pz -0.4556 0.1948 0.0000 0.0829 -0.3182 -0.0000 7 F :pz -0.3987 3.3680 0.0000 -0.1284 -0.1636 -0.0000 8 F :pz 2.3898 -12.4853 -0.0000 3.1026 -0.7800 0.0000 9 F :pz -0.6967 -0.5106 0.0000 -1.2333 0.4787 -0.0000 10 F :dxx 0.0572 0.0030 -0.0328 -0.0804 -0.1447 -0.0606 11 F :dyy 0.0572 0.0030 0.0328 -0.0804 -0.1447 0.0606 12 F :dzz 0.0808 0.0699 -0.0000 -0.0254 -0.1811 -0.0000 13 F :dxx 0.1185 0.0434 -0.0303 -0.2193 -0.3570 -0.0205 14 F :dyy 0.1185 0.0434 0.0303 -0.2193 -0.3570 0.0205 15 F :dzz -0.0071 -0.6020 0.0000 -0.9749 0.0235 -0.0000 16 F :dxx 0.7856 -0.6301 0.1762 -1.1671 -1.0115 0.1471 17 F :dyy 0.7856 -0.6301 -0.1762 -1.1671 -1.0115 -0.1471 18 F :dzz 1.5437 2.8068 0.0000 0.2385 -1.9116 -0.0000 19 F :fxxz -0.0147 0.0368 -0.0170 -0.0287 0.0233 0.0254 20 F :fyyz -0.0147 0.0368 0.0170 -0.0287 0.0233 -0.0254 21 F :fzzz -0.0130 0.0472 0.0000 -0.0158 0.0200 0.0000 22 F :fxxz -0.2376 1.3554 0.2406 -0.3160 0.1339 -0.2304 23 F :fyyz -0.2376 1.3554 -0.2406 -0.3160 0.1339 0.2304 24 F :fzzz -0.3683 0.8896 0.0000 -0.9180 0.4690 -0.0000 25 F :g500 0.0183 -0.0051 -0.0223 -0.0433 -0.0462 -0.0400 26 F :g500 0.0367 -0.0102 -0.0000 -0.0865 -0.0923 -0.0000 27 F :g500 0.0445 0.0217 -0.0171 -0.0447 -0.1129 -0.0448 28 F :g500 0.0183 -0.0051 0.0223 -0.0433 -0.0462 0.0400 29 F :g500 0.0445 0.0217 0.0171 -0.0447 -0.1129 0.0448 30 F :g500 0.0394 0.0871 -0.0000 0.0528 -0.1004 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7128 -0.2328 0.1665 -0.6265 0.0000 0.2646 -0.5794 2 F :px 0.0003 0.4124 0.6664 -1.3354 -0.0000 0.2477 1.2281 3 F :px -0.0741 -1.9935 -3.2636 5.6211 -0.0000 -1.3241 -6.6602 4 F :px -0.1125 0.9564 0.4586 -0.5015 -0.0000 0.0749 0.6474 5 F :dxz -0.0089 0.0059 -0.0197 -0.0023 0.0000 0.1143 0.0009 6 F :dxz -0.0376 0.0176 -0.0312 0.0367 0.0000 0.2361 0.0319 7 F :dxz -0.0152 0.0028 -0.7646 -0.3949 0.0000 -0.6626 0.1102 8 F :fxxx -0.0002 0.0112 0.0125 -0.0273 0.0124 0.0039 0.0692 9 F :fxyy -0.0002 0.0112 0.0125 -0.0273 -0.0371 0.0039 0.0692 10 F :fxzz 0.0049 0.0101 0.0131 -0.0383 -0.0000 -0.0152 0.0777 11 F :fxxx 0.0013 0.2142 0.3159 -0.6435 -0.1306 0.1145 1.0414 12 F :fxyy 0.0013 0.2142 0.3159 -0.6435 0.3919 0.1145 1.0414 13 F :fxzz 0.0077 0.2081 0.3574 -0.6184 0.0000 0.1856 0.9043 14 F :g500 0.0009 0.0014 0.0157 0.0039 -0.0001 0.0792 -0.0057 15 F :g500 0.0009 0.0014 0.0157 0.0039 0.0003 0.0792 -0.0057 16 F :g500 -0.0003 0.0006 0.0019 0.0017 0.0000 0.0452 -0.0018 Orbital 8 9 10 11 1 F :px 0.0683 -0.0000 -1.3241 5.1061 2 F :px 0.8849 0.0000 0.6341 -2.5547 3 F :px -0.8032 0.0000 0.4595 -5.4621 4 F :px -0.0256 0.0000 0.3445 -1.0393 5 F :dxz -0.0061 0.0000 0.0436 -0.0223 6 F :dxz -0.2785 0.0000 -1.7177 -0.6354 7 F :dxz 0.7349 0.0000 -0.2331 -0.1199 8 F :fxxx -0.0212 0.0173 -0.0540 0.0275 9 F :fxyy -0.0212 -0.0519 -0.0540 0.0275 10 F :fxzz 0.0586 -0.0000 0.1623 0.0635 11 F :fxxx 0.3178 -0.0280 0.0027 0.5053 12 F :fxyy 0.3178 0.0840 0.0027 0.5053 13 F :fxzz -0.6934 -0.0000 0.0207 0.6226 14 F :g500 -0.0281 -0.1246 0.3335 0.1168 15 F :g500 -0.0281 0.3737 0.3335 0.1168 16 F :g500 0.0038 0.0000 0.1102 0.0516 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7128 -0.2328 0.1665 -0.6265 0.0000 0.2646 -0.5794 2 F :py 0.0003 0.4124 0.6664 -1.3354 -0.0000 0.2477 1.2281 3 F :py -0.0741 -1.9935 -3.2636 5.6211 -0.0000 -1.3241 -6.6602 4 F :py -0.1125 0.9564 0.4586 -0.5015 -0.0000 0.0749 0.6474 5 F :dyz -0.0089 0.0059 -0.0197 -0.0023 0.0000 0.1143 0.0009 6 F :dyz -0.0376 0.0176 -0.0312 0.0367 0.0000 0.2361 0.0319 7 F :dyz -0.0152 0.0028 -0.7646 -0.3949 0.0000 -0.6626 0.1102 8 F :fxxy -0.0002 0.0112 0.0125 -0.0273 -0.0371 0.0039 0.0692 9 F :fyyy -0.0002 0.0112 0.0125 -0.0273 0.0124 0.0039 0.0692 10 F :fyzz 0.0049 0.0101 0.0131 -0.0383 -0.0000 -0.0152 0.0777 11 F :fxxy 0.0013 0.2142 0.3159 -0.6435 0.3919 0.1145 1.0414 12 F :fyyy 0.0013 0.2142 0.3159 -0.6435 -0.1306 0.1145 1.0414 13 F :fyzz 0.0077 0.2081 0.3574 -0.6184 0.0000 0.1856 0.9043 14 F :g500 0.0009 0.0014 0.0157 0.0039 0.0003 0.0792 -0.0057 15 F :g500 0.0009 0.0014 0.0157 0.0039 -0.0001 0.0792 -0.0057 16 F :g500 -0.0003 0.0006 0.0019 0.0017 0.0000 0.0452 -0.0018 Orbital 8 9 10 11 1 F :py 0.0683 -0.0000 -1.3241 5.1061 2 F :py 0.8849 0.0000 0.6341 -2.5547 3 F :py -0.8032 0.0000 0.4595 -5.4621 4 F :py -0.0256 0.0000 0.3445 -1.0393 5 F :dyz -0.0061 0.0000 0.0436 -0.0223 6 F :dyz -0.2785 -0.0000 -1.7177 -0.6354 7 F :dyz 0.7349 0.0000 -0.2331 -0.1199 8 F :fxxy -0.0212 -0.0519 -0.0540 0.0275 9 F :fyyy -0.0212 0.0173 -0.0540 0.0275 10 F :fyzz 0.0586 -0.0000 0.1623 0.0635 11 F :fxxy 0.3178 0.0840 0.0027 0.5053 12 F :fyyy 0.3178 -0.0280 0.0027 0.5053 13 F :fyzz -0.6934 0.0000 0.0207 0.6226 14 F :g500 -0.0281 0.3737 0.3335 0.1168 15 F :g500 -0.0281 -0.1246 0.3335 0.1168 16 F :g500 0.0038 0.0000 0.1102 0.0516 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0137 0.0656 0.1211 -0.0000 -0.0229 -0.1814 0.0137 2 F :dxy 0.0488 0.0605 0.0410 0.0000 0.3294 4.0277 -0.2856 3 F :dxy 0.5845 -0.3524 -0.2942 -0.0000 0.1060 0.0754 0.0076 4 F :fxyz -0.0056 0.0340 -0.0508 0.0000 -0.3207 0.0519 0.7563 5 F :fxyz -0.0009 -0.4813 0.4608 -0.0000 0.1480 -0.0599 -0.3594 6 F :g500 -0.0115 0.0445 0.0800 -0.1949 -0.1239 -0.4998 -0.0319 7 F :g500 -0.0115 0.0445 0.0800 0.1949 -0.1239 -0.4998 -0.0319 8 F :g500 -0.0068 0.0341 0.0897 -0.0000 0.2809 -0.5353 0.3067 Orbital 8 1 F :dxy -3.7802 2 F :dxy 15.3338 3 F :dxy -0.4227 4 F :fxyz -0.0188 5 F :fxyz 0.0200 6 F :g500 -1.6398 7 F :g500 -1.6398 8 F :g500 -1.6301 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7090 -0.0026 0.0295 0.0973 0.0242 -0.0000 0.0770 2 F :s 0.0093 0.6209 0.3052 0.2037 -0.2655 0.0000 0.2148 3 F :s -0.0002 0.0031 -0.3945 -1.5334 -0.5112 -0.0000 -1.3296 4 F :s 0.0023 0.0260 5.4130 -10.2586 18.1089 -0.0000 -26.5401 5 F :s -0.0042 0.1217 11.2704 26.8066 9.2897 -0.0000 12.8040 6 F :pz -0.0167 0.3429 0.0818 -0.1491 0.1781 0.0000 0.9329 7 F :pz 0.0121 -0.0013 0.4061 -0.6333 1.2422 -0.0000 -2.0012 8 F :pz -0.0011 -0.0703 -6.1071 7.1215 -18.1273 0.0000 25.6514 9 F :pz 0.0042 -0.0553 -3.9072 -5.4133 -3.0230 0.0000 -1.6735 10 F :dxx -0.0007 0.0027 -0.0125 -0.0377 -0.0259 -0.0024 -0.0295 11 F :dyy -0.0007 0.0027 -0.0125 -0.0377 -0.0259 0.0024 -0.0295 12 F :dzz 0.0003 -0.0013 -0.0056 -0.0357 0.0096 -0.0000 -0.0270 13 F :dxx 0.0002 0.0028 -0.0357 -0.0870 -0.0802 -0.0352 -0.0559 14 F :dyy 0.0002 0.0028 -0.0357 -0.0870 -0.0802 0.0352 -0.0559 15 F :dzz -0.0037 -0.0007 0.0866 -0.3379 0.3479 -0.0000 -0.6934 16 F :dxx 0.0006 0.0096 -0.2216 -1.9436 0.1240 -0.6194 -2.3733 17 F :dyy 0.0006 0.0096 -0.2216 -1.9436 0.1240 0.6194 -2.3733 18 F :dzz 0.0012 -0.0049 0.9083 -3.0602 3.6612 -0.0000 -6.2504 19 F :fxxz -0.0003 0.0001 0.0067 -0.0080 0.0201 -0.0055 -0.0318 20 F :fyyz -0.0003 0.0001 0.0067 -0.0080 0.0201 0.0055 -0.0318 21 F :fzzz -0.0002 0.0005 -0.0033 0.0117 -0.0128 -0.0000 0.0241 22 F :fxxz 0.0006 0.0035 0.2678 -0.3437 0.7894 0.0757 -1.1745 23 F :fyyz 0.0006 0.0035 0.2678 -0.3437 0.7894 -0.0757 -1.1745 24 F :fzzz 0.0008 0.0049 0.1668 -0.2380 0.4891 -0.0000 -0.8066 25 F :g500 -0.0001 0.0004 -0.0063 -0.0140 -0.0119 0.0088 -0.0061 26 F :g500 -0.0002 0.0008 -0.0125 -0.0279 -0.0237 0.0000 -0.0121 27 F :g500 0.0001 0.0001 -0.0077 -0.0239 -0.0094 -0.0026 -0.0190 28 F :g500 -0.0001 0.0004 -0.0063 -0.0140 -0.0119 -0.0088 -0.0061 29 F :g500 0.0001 0.0001 -0.0077 -0.0239 -0.0094 0.0026 -0.0190 30 F :g500 0.0002 -0.0002 0.0047 -0.0179 0.0200 -0.0000 -0.0355 Orbital 8 9 10 11 12 1 F :s -0.2149 -0.0247 -0.0000 -0.3568 0.0276 2 F :s -1.4009 -0.1783 -0.0000 -0.6629 -0.0791 3 F :s 3.3192 0.6283 0.0000 8.5624 -0.4456 4 F :s -12.2211 50.4629 0.0000 -15.2514 -10.3930 5 F :s -25.0395 -2.7356 -0.0000 -20.4156 8.6935 6 F :pz 0.2786 0.8001 -0.0000 -0.1104 0.3958 7 F :pz -0.3951 5.5055 0.0000 0.2852 -3.1320 8 F :pz 11.0144 -57.4551 -0.0000 2.3897 15.7842 9 F :pz 4.8966 -0.8941 -0.0000 3.4283 -1.5144 10 F :dxx 0.0783 -0.0109 -0.0480 0.1822 -0.0165 11 F :dyy 0.0783 -0.0109 0.0480 0.1822 -0.0165 12 F :dzz 0.0591 0.0356 0.0000 0.1375 -0.0183 13 F :dxx 0.2362 -0.0807 -0.0487 0.6272 0.0083 14 F :dyy 0.2362 -0.0807 0.0487 0.6272 0.0083 15 F :dzz 0.1820 1.3778 0.0000 1.0859 -0.2929 16 F :dxx 2.3800 2.6648 0.6069 3.1750 -1.8975 17 F :dyy 2.3800 2.6648 -0.6069 3.1750 -1.8975 18 F :dzz -0.1914 10.2308 0.0000 2.1167 -2.8054 19 F :fxxz -0.0071 0.0813 0.0213 -0.0000 -0.0421 20 F :fyyz -0.0071 0.0813 -0.0213 -0.0000 -0.0421 21 F :fzzz -0.0057 -0.0506 0.0000 -0.0181 0.0227 22 F :fxxz -0.3541 2.9767 -0.4875 0.3428 -0.5714 23 F :fyyz -0.3541 2.9767 0.4875 0.3428 -0.5714 24 F :fzzz -0.1880 2.1606 0.0000 0.1294 -1.2926 25 F :g500 0.0361 -0.0134 -0.0319 0.0785 -0.0040 26 F :g500 0.0723 -0.0267 0.0000 0.1570 -0.0080 27 F :g500 0.0511 0.0090 0.0145 0.1096 -0.0428 28 F :g500 0.0361 -0.0134 0.0319 0.0785 -0.0040 29 F :g500 0.0511 0.0090 -0.0145 0.1096 -0.0428 30 F :g500 0.0084 0.0675 0.0000 0.0502 -0.0042 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7663 0.4017 0.5340 -0.2977 -0.6269 0.0000 -0.4249 2 F :px 0.0144 -0.6068 0.9672 -2.8119 1.6514 -0.0000 1.9383 3 F :px 0.0430 2.2863 -0.8810 16.2976 -1.8709 0.0000 -14.4157 4 F :px 0.2910 -2.5797 1.8875 -0.1446 1.5602 0.0000 0.2647 5 F :dxz 0.0040 0.0120 -0.0459 -0.0340 -0.0632 -0.0000 0.0293 6 F :dxz 0.0063 -0.0184 -0.0447 -0.1913 0.0603 -0.0000 0.1838 7 F :dxz -0.0108 0.3562 -2.6889 -4.2947 -2.6067 -0.0000 3.4364 8 F :fxxx 0.0005 -0.0106 0.0157 -0.0359 0.0386 0.0145 0.0660 9 F :fxyy 0.0005 -0.0106 0.0157 -0.0359 0.0386 -0.0435 0.0660 10 F :fxzz -0.0001 -0.0090 0.0193 -0.0020 0.0575 -0.0000 0.0372 11 F :fxxx 0.0051 -0.2550 0.3336 -1.2856 0.6510 -0.1849 1.4618 12 F :fxyy 0.0051 -0.2550 0.3336 -1.2856 0.6510 0.5548 1.4618 13 F :fxzz 0.0060 -0.3329 0.7618 -0.6795 1.7029 -0.0000 0.3173 14 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 0.0033 0.0152 15 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 -0.0099 0.0152 16 F :g500 0.0000 0.0114 -0.0557 -0.0768 -0.1273 -0.0000 0.0918 Orbital 8 9 10 11 1 F :px -0.3499 -2.2519 0.0000 3.9020 2 F :px -1.1597 0.0971 0.0000 -1.5855 3 F :px -1.4176 1.7206 -0.0000 -7.5789 4 F :px -0.6888 0.0515 0.0000 -0.9140 5 F :dxz 0.3872 -0.0082 -0.0000 -0.0963 6 F :dxz 0.4010 1.2217 0.0000 2.0166 7 F :dxz 2.5521 1.1553 0.0000 1.2709 8 F :fxxx -0.0210 -0.0404 0.0198 -0.0453 9 F :fxyy -0.0210 -0.0404 -0.0593 -0.0453 10 F :fxzz -0.0411 -0.1938 -0.0000 0.1597 11 F :fxxx -0.2136 -0.2974 -0.0722 0.6743 12 F :fxyy -0.2136 -0.2974 0.2167 0.6743 13 F :fxzz -1.6786 -1.0884 0.0000 0.0823 14 F :g500 0.2242 -0.1676 0.1905 -0.2683 15 F :g500 0.2242 -0.1676 -0.5715 -0.2683 16 F :g500 0.2983 0.3483 -0.0000 -0.0423 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7663 0.4017 0.5340 -0.2977 -0.6269 0.0000 -0.4249 2 F :py 0.0144 -0.6068 0.9672 -2.8119 1.6514 -0.0000 1.9383 3 F :py 0.0430 2.2863 -0.8810 16.2976 -1.8709 0.0000 -14.4157 4 F :py 0.2910 -2.5797 1.8875 -0.1446 1.5602 0.0000 0.2647 5 F :dyz 0.0040 0.0120 -0.0459 -0.0340 -0.0632 -0.0000 0.0293 6 F :dyz 0.0063 -0.0184 -0.0447 -0.1913 0.0603 -0.0000 0.1838 7 F :dyz -0.0108 0.3562 -2.6889 -4.2947 -2.6067 -0.0000 3.4364 8 F :fxxy 0.0005 -0.0106 0.0157 -0.0359 0.0386 -0.0435 0.0660 9 F :fyyy 0.0005 -0.0106 0.0157 -0.0359 0.0386 0.0145 0.0660 10 F :fyzz -0.0001 -0.0090 0.0193 -0.0020 0.0575 -0.0000 0.0372 11 F :fxxy 0.0051 -0.2550 0.3336 -1.2856 0.6510 0.5548 1.4618 12 F :fyyy 0.0051 -0.2550 0.3336 -1.2856 0.6510 -0.1849 1.4618 13 F :fyzz 0.0060 -0.3329 0.7618 -0.6795 1.7029 -0.0000 0.3173 14 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 -0.0099 0.0152 15 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 0.0033 0.0152 16 F :g500 0.0000 0.0114 -0.0557 -0.0768 -0.1273 -0.0000 0.0918 Orbital 8 9 10 11 1 F :py -0.3499 -2.2519 0.0000 3.9020 2 F :py -1.1597 0.0971 0.0000 -1.5855 3 F :py -1.4176 1.7206 -0.0000 -7.5789 4 F :py -0.6888 0.0515 0.0000 -0.9140 5 F :dyz 0.3872 -0.0082 -0.0000 -0.0963 6 F :dyz 0.4010 1.2217 0.0000 2.0166 7 F :dyz 2.5521 1.1553 0.0000 1.2709 8 F :fxxy -0.0210 -0.0404 -0.0593 -0.0453 9 F :fyyy -0.0210 -0.0404 0.0198 -0.0453 10 F :fyzz -0.0411 -0.1938 -0.0000 0.1597 11 F :fxxy -0.2136 -0.2974 0.2167 0.6743 12 F :fyyy -0.2136 -0.2974 -0.0722 0.6743 13 F :fyzz -1.6786 -1.0884 0.0000 0.0823 14 F :g500 0.2242 -0.1676 -0.5715 -0.2683 15 F :g500 0.2242 -0.1676 0.1905 -0.2683 16 F :g500 0.2983 0.3483 -0.0000 -0.0423 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0048 0.0960 -0.1716 -0.0000 -0.0255 -0.2842 -0.1503 2 F :dxy 0.0704 0.0975 0.1115 0.0000 -1.6296 3.8474 1.0979 3 F :dxy 1.2388 -1.2138 -0.5644 0.0000 -0.7298 -0.2901 -0.2210 4 F :fxyz 0.0109 -0.0426 -0.0549 -0.0000 -0.2680 -0.3161 0.8544 5 F :fxyz -0.1513 0.9751 1.4453 0.0000 1.2105 0.8197 0.5708 6 F :g500 -0.0176 0.0638 -0.1035 -0.2149 0.2330 -0.4855 -0.1170 7 F :g500 -0.0176 0.0638 -0.1035 0.2149 0.2330 -0.4855 -0.1170 8 F :g500 0.0052 -0.0291 -0.1706 -0.0000 -0.4839 -0.7824 -0.8556 Orbital 8 1 F :dxy -3.7982 2 F :dxy 15.3038 3 F :dxy -0.4801 4 F :fxyz 0.0332 5 F :fxyz -0.0569 6 F :g500 -1.6239 7 F :g500 -1.6239 8 F :g500 -1.6253 Total CPU time used in SIRIUS : 0.67 seconds Total wall time used in SIRIUS : 0.33 seconds Date and time (Linux) : Wed Jan 22 20:00:34 2020 Host name : nazare073.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 : -197.7829502159418666 Iter. 1: Coupled cluster CC2 energy : -197.7829186335974896 Iter. 2: Coupled cluster CC2 energy : -197.7848469876299760 Iter. 3: Coupled cluster CC2 energy : -197.7850632925548666 Iter. 4: Coupled cluster CC2 energy : -197.7850024651857268 Iter. 5: Coupled cluster CC2 energy : -197.7849987954486437 Iter. 6: Coupled cluster CC2 energy : -197.7850002886002869 Iter. 7: Coupled cluster CC2 energy : -197.7850003097470903 Iter. 8: Coupled cluster CC2 energy : -197.7850002677912755 Iter. 9: Coupled cluster CC2 energy : -197.7850002685918867 CC2 energy converged to within 0.10D-07 is -197.785000268592 Final 2-norm of the CC vector function: 2.10327664D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.1734811764 Total MP2 energy: -197.7829502159 Total CC2 energy: -197.7850002686 +--------------------------------------------+ ! 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 0.6664312768 18.1345175223 2 0.7521394626 20.4667558971 3 1.1353113422 30.8933931317 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.118568991800061 @@ 1 2 -197.032860805961292 @@ 1 3 -196.649688926350535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5927 % Double Excitation Contribution : 2.4073 % ||T1||/||T2|| : 6.3672 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 | | 0.696895 | | 7 7 | 1 1 | 183 | | -0.696895 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.056250 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.056250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197578 Printed all double excitations greater than 0.031031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4716 % Double Excitation Contribution : 3.5284 % ||T1||/||T2|| : 5.2289 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 | | 0.685438 | | 7 7 | 1 1 | 183 | | 0.685438 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.060373 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.100138 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.060373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196440 Printed all double excitations greater than 0.037568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0702 % Double Excitation Contribution : 3.9298 % ||T1||/||T2|| : 4.9443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.954196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.045232 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.070053 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.070053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.196031 Printed all double excitations greater than 0.039647 -------------------------- 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. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6296260653 17.1329967725 2 0.6501624149 17.6918192698 3 1.0661355111 29.0110230136 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.155374203253444 @@ 1 2 -197.134837853724264 @@ 1 3 -196.718864757447648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2102 % Double Excitation Contribution (+/-): 0.4010 % / 0.3888 % ||T1||/||T2|| : 11.2076 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 | | 0.696779 | | 7 7 | 1 1 | 183 | | 0.696779 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.040309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0974 % Double Excitation Contribution (+/-): 0.2536 % / 0.6490 % ||T1||/||T2|| : 10.4781 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 | | -0.700985 | | 7 7 | 1 1 | 183 | | 0.700985 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.046100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8300 % Double Excitation Contribution (+/-): 0.3888 % / 0.7812 % ||T1||/||T2|| : 9.1906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.928499 | | 5 5 | 1 2 | 140 | | -0.303105 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (+) 14083 | 0.023458 | | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.032129 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (+) 16708 | 0.023458 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.032129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021634 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3814017094 10.3784684524 2 0.9948410642 27.0710024258 3 1.1318469632 30.7991225836 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.403598559206046 @@ 2 2 -196.790159204391017 @@ 2 3 -196.653153305352760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2140 % Double Excitation Contribution : 3.7860 % ||T1||/||T2|| : 5.0411 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 | | 0.977514 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.040879 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.097300 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.081718 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.041107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4520 % Double Excitation Contribution : 3.5480 % ||T1||/||T2|| : 5.2139 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 | | 0.972857 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | 0.070489 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | 0.090232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0276 % Double Excitation Contribution : 3.9724 % ||T1||/||T2|| : 4.9167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.972233 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.071812 | | 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.067981 | | 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | -0.058832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039862 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3694255460 10.0525804698 2 0.9726908695 26.4682649672 3 1.1220140283 30.5315548132 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.415574722570796 @@ 2 2 -196.812309399103583 @@ 2 3 -196.662986240285534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7385 % Double Excitation Contribution (+/-): 0.4040 % / 0.8575 % ||T1||/||T2|| : 8.8470 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 | | 0.987612 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.043156 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.035548 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.040732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9015 % Double Excitation Contribution (+/-): 0.3513 % / 0.7472 % ||T1||/||T2|| : 9.4884 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 | | 0.970971 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | 0.027287 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | -0.034412 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | -0.034580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6528 % Double Excitation Contribution (+/-): 0.4168 % / 0.9304 % ||T1||/||T2|| : 8.5573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.972180 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | 0.026628 | | 6 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.036364 | | 6 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | 0.028652 | | 6 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.033634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023214 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3814017094 10.3784684524 2 0.9948410642 27.0710024258 3 1.1318469632 30.7991225836 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.403598559206046 @@ 3 2 -196.790159204391017 @@ 3 3 -196.653153305352845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2140 % Double Excitation Contribution : 3.7860 % ||T1||/||T2|| : 5.0411 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 | | 0.977514 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.040879 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.081718 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.097300 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.041107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4520 % Double Excitation Contribution : 3.5480 % ||T1||/||T2|| : 5.2139 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 | | 0.972857 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | 0.070489 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | 0.090232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0276 % Double Excitation Contribution : 3.9724 % ||T1||/||T2|| : 4.9167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.972233 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.067981 | | 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.071812 | | 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | -0.058832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039862 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3694255460 10.0525804698 2 0.9726908695 26.4682649672 3 1.1220140283 30.5315548132 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.415574722570796 @@ 3 2 -196.812309399103526 @@ 3 3 -196.662986240285591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7385 % Double Excitation Contribution (+/-): 0.4040 % / 0.8575 % ||T1||/||T2|| : 8.8470 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 | | 0.987612 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.040732 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.043156 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.035548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9015 % Double Excitation Contribution (+/-): 0.3513 % / 0.7472 % ||T1||/||T2|| : 9.4884 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 | | 0.970971 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | -0.034412 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | -0.034580 | | 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | -0.027287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6528 % Double Excitation Contribution (+/-): 0.4168 % / 0.9304 % ||T1||/||T2|| : 8.5573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.972180 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | 0.028652 | | 7 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.033634 | | 7 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | 0.026628 | | 7 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.036364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023214 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6650244394 18.0962355294 2 0.6664311835 18.1345149842 3 1.3088695295 35.6161516472 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.119975829195738 @@ 4 2 -197.118569085073716 @@ 4 3 -196.476130739119156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1467 % Double Excitation Contribution : 2.8533 % ||T1||/||T2|| : 5.8350 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 | | 0.694920 | | 7 6 | 1 1 | 71 | | -0.694920 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.051114 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.051114 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.051114 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.051114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197126 Printed all double excitations greater than 0.033783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8726 % Double Excitation Contribution : 3.1274 % ||T1||/||T2|| : 5.5656 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 | | 0.694319 | | 7 6 | 1 1 | 71 | | 0.694319 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.058366 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.053718 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.053718 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.058366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196848 Printed all double excitations greater than 0.035369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6908 % Double Excitation Contribution : 6.3092 % ||T1||/||T2|| : 3.8536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.682483 | | 3 2 | 1 1 | 25 | | 0.682483 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 23 2 2 | 11 50 | 26227 | 0.055536 | | 2 1 3 1 | 12 25 1 3 | 51 79 | 29167 | 0.055536 | | 8 1 5 1 | 4 25 2 3 | 66 79 | 29182 | 0.060454 | | 6 1 7 1 | 11 22 1 2 | 96 49 | 26212 | 0.060454 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.064451 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.051353 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.064451 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.051353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193588 Printed all double excitations greater than 0.050236 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6501626156 17.6918247320 2 0.6650305980 18.0964031136 3 1.3017375046 35.4220793769 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.134837652993099 @@ 4 2 -197.119969670589882 @@ 4 3 -196.483262764040575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0974 % Double Excitation Contribution (+/-): 0.2536 % / 0.6490 % ||T1||/||T2|| : 10.4782 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 | | 0.700985 | | 7 6 | 1 1 | 71 | | 0.700985 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.024215 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.021884 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.021884 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.024215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9985 % Double Excitation Contribution (+/-): 0.2636 % / 0.7379 % ||T1||/||T2|| : 9.9426 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 | | -0.701574 | | 7 6 | 1 1 | 71 | | 0.701574 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.028154 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.023453 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.023453 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.028154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0332 % Double Excitation Contribution (+/-): 0.5395 % / 1.4273 % ||T1||/||T2|| : 7.0601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.696511 | | 3 2 | 1 1 | 25 | | 0.696511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 23 2 2 | 11 50 | (-) 26227 | -0.028215 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (-) 29167 | -0.028215 | | 8 1 5 1 | 4 25 2 3 | 66 79 | (-) 29182 | -0.030723 | | 6 1 7 1 | 11 22 1 2 | 96 49 | (-) 26212 | -0.030723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028048 ******************************************************************************* -------------------------- 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. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4118698482 11.2075486850 2 0.4316276094 11.7451847147 3 1.0844681952 29.5098807239 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.373130420350975 @@ 5 2 -197.353372659204808 @@ 5 3 -196.700532073363235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8917 % Double Excitation Contribution : 3.1083 % ||T1||/||T2|| : 5.5832 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 | | -0.694537 | | 3 7 | 1 1 | 184 | | 0.694537 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.043216 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.063062 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.043216 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.063062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196867 Printed all double excitations greater than 0.035261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5788 % Double Excitation Contribution : 3.4212 % ||T1||/||T2|| : 5.3131 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 | | 0.693868 | | 3 7 | 1 1 | 184 | | 0.693868 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.051342 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.064271 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.051342 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.064271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196549 Printed all double excitations greater than 0.036993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4702 % Double Excitation Contribution : 4.5298 % ||T1||/||T2|| : 4.5909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.955716 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.049899 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.081060 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.081060 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.056881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.042566 ******************************************************************************* -------------------------- 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. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3847871837 10.4705918955 2 0.4030740780 10.9682036008 3 1.0574648463 28.7750822200 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.400213084861917 @@ 5 2 -197.381926190617889 @@ 5 3 -196.727535422335507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0611 % Double Excitation Contribution (+/-): 0.3214 % / 0.6175 % ||T1||/||T2|| : 10.2717 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 | | 0.699462 | | 3 7 | 1 1 | 184 | | 0.699462 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.021647 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.021190 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.024868 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.021190 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.024868 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.021647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9821 % Double Excitation Contribution (+/-): 0.3068 % / 0.7111 % ||T1||/||T2|| : 9.8612 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 | | 0.701335 | | 3 7 | 1 1 | 184 | | -0.701335 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.025206 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.025350 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.025206 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.025350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5860 % Double Excitation Contribution (+/-): 0.4904 % / 0.9236 % ||T1||/||T2|| : 8.3500 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 | | -0.284516 | | 5 1 | 1 3 | 57 | | 0.934414 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.032242 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.038365 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.032242 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.038365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023782 ******************************************************************************* -------------------------- 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 0.3849627775 10.4753700458 2 0.5284059434 14.3786571448 3 1.0927760585 29.7359491833 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.400037491065888 @@ 6 2 -197.256594325186654 @@ 6 3 -196.692224210092007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9546 % Double Excitation Contribution : 3.0454 % ||T1||/||T2|| : 5.6424 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 | | 0.963436 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.038017 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.062607 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.076553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196931 Printed all double excitations greater than 0.034902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5370 % Double Excitation Contribution : 3.4630 % ||T1||/||T2|| : 5.2799 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 | | 0.960941 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.084616 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.039011 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.072000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196507 Printed all double excitations greater than 0.037218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8768 % Double Excitation Contribution : 2.1232 % ||T1||/||T2|| : 6.7895 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 | | -0.698964 | | 4 7 | 1 1 | 139 | | 0.698962 | +-----------------------------------------------------------------------------+ | 2 5 5 5 | 10 15 1 2 | 91 154 | 51337 | -0.030119 | | 5 7 2 7 | 22 6 1 1 | 67 188 | 56277 | 0.030119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197865 Printed all double excitations greater than 0.029143 ******************************************************************************* -------------------------- 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 0.3689800788 10.0404586890 2 0.5256180963 14.3027959663 3 1.0732261704 29.2039696668 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.416020189831897 @@ 6 2 -197.259382172284887 @@ 6 3 -196.711774098198561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0159 % Double Excitation Contribution (+/-): 0.3102 % / 0.6739 % ||T1||/||T2|| : 10.0306 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 | | 0.976801 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.026775 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.031292 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.033958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8292 % Double Excitation Contribution (+/-): 0.3657 % / 0.8050 % ||T1||/||T2|| : 9.1877 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 | | 0.976403 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.039901 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.032483 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.036387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3401 % Double Excitation Contribution (+/-): 0.2061 % / 0.4537 % ||T1||/||T2|| : 12.2698 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 | | -0.700710 | | 4 7 | 1 1 | 139 | | -0.700710 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 16 8 3 2 | 72 23 | (-) 4428 | 0.004113 | | 5 2 1 1 | 26 13 2 3 | 54 43 | (-) 8370 | 0.003295 | | 5 2 1 1 | 23 13 3 3 | 79 43 | (-) 8395 | 0.003295 | | 6 2 2 1 | 13 8 1 2 | 97 23 | (-) 4453 | 0.004113 | | 6 2 2 1 | 12 15 1 3 | 96 45 | (-) 8808 | -0.005821 | | 7 2 3 1 | 15 10 1 2 | 114 25 | (-) 4866 | 0.003774 | | 1 2 5 1 | 25 9 2 2 | 166 24 | (-) 4720 | 0.003984 | | 1 2 5 1 | 25 10 1 2 | 139 25 | (-) 4891 | 0.003774 | | 1 2 5 1 | 7 15 1 3 | 121 45 | (-) 8833 | -0.005821 | | 3 2 7 1 | 8 9 1 2 | 191 24 | (-) 4745 | 0.003984 | | 5 1 1 2 | 8 18 2 1 | 36 63 | (-) 12312 | -0.007401 | | 5 1 1 2 | 5 18 3 1 | 61 63 | (-) 12337 | -0.005895 | | 5 1 1 2 | 9 19 1 1 | 9 64 | (-) 12483 | -0.003419 | | 2 1 6 2 | 14 18 1 1 | 182 63 | (-) 12458 | -0.004305 | | 5 4 1 3 | 20 2 2 1 | 48 74 | (+) 14502 | -0.005093 | | 5 4 1 3 | 20 2 2 1 | 48 74 | (-) 14502 | -0.005862 | | 5 4 1 3 | 17 2 3 1 | 73 74 | (-) 14527 | -0.007368 | | 5 4 1 3 | 21 3 1 1 | 21 75 | (-) 14673 | -0.004272 | | 3 4 7 3 | 11 2 1 1 | 194 74 | (-) 14648 | -0.003386 | | 5 6 1 5 | 14 10 2 2 | 42 105 | (-) 20634 | 0.005677 | | 5 6 1 5 | 11 10 3 2 | 67 105 | (-) 20659 | 0.005677 | | 5 6 1 5 | 2 12 1 2 | 2 107 | (+) 20990 | -0.004716 | | 5 6 1 5 | 3 12 1 2 | 3 107 | (-) 20991 | -0.004317 | | 5 6 1 5 | 4 12 1 2 | 4 107 | (-) 20992 | -0.004091 | | 5 6 1 5 | 5 12 1 2 | 5 107 | (+) 20993 | 0.004748 | | 5 6 1 5 | 1 12 2 2 | 29 107 | (-) 21017 | 0.004276 | | 5 6 1 5 | 4 13 2 2 | 32 108 | (-) 21218 | 0.003621 | | 5 6 1 5 | 1 13 3 2 | 57 108 | (-) 21243 | 0.003621 | | 1 6 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | -0.003681 | | 1 6 5 5 | 20 11 1 2 | 134 106 | (+) 20924 | -0.005591 | | 1 6 5 5 | 20 11 2 2 | 161 106 | (-) 20951 | 0.005205 | | 5 5 1 6 | 10 16 2 1 | 38 126 | (-) 24788 | 0.003677 | | 5 5 1 6 | 7 16 3 1 | 63 126 | (+) 24813 | -0.004274 | | 5 5 1 6 | 7 16 3 1 | 63 126 | (-) 24813 | -0.004304 | | 5 5 1 6 | 10 17 3 1 | 66 127 | (-) 25014 | 0.003848 | | 5 5 1 6 | 14 18 1 1 | 14 128 | (-) 25160 | -0.004300 | | 5 5 1 6 | 11 18 2 1 | 39 128 | (-) 25185 | -0.003517 | | 5 5 1 6 | 8 26 2 1 | 36 136 | (+) 26766 | 0.004042 | | 5 5 1 6 | 9 27 1 1 | 9 137 | (-) 26937 | 0.004639 | | 5 5 1 6 | 22 27 2 1 | 50 137 | (-) 26978 | 0.004259 | | 5 5 1 6 | 19 27 3 1 | 75 137 | (-) 27003 | -0.003632 | | 5 5 1 6 | 23 28 1 1 | 23 138 | (-) 27149 | -0.004281 | | 5 5 1 6 | 22 28 3 1 | 78 138 | (-) 27204 | -0.003848 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.003347 | | 7 5 3 6 | 1 26 1 1 | 100 136 | (-) 26830 | -0.004260 | | 1 5 5 6 | 4 16 1 1 | 118 126 | (+) 24868 | 0.003283 | | 1 5 5 6 | 2 16 2 1 | 143 126 | (-) 24893 | 0.003725 | | 1 5 5 6 | 16 17 2 1 | 157 127 | (+) 25105 | -0.004659 | | 1 5 5 6 | 16 27 1 1 | 130 137 | (+) 27058 | 0.007586 | | 1 5 5 6 | 16 27 1 1 | 130 137 | (-) 27058 | 0.003702 | | 2 5 6 6 | 2 15 1 1 | 170 125 | (+) 24722 | 0.005232 | | 2 5 6 6 | 2 15 1 1 | 170 125 | (-) 24722 | 0.004586 | | 2 5 6 6 | 14 26 1 1 | 182 136 | (+) 26912 | 0.003868 | | 2 5 6 6 | 14 26 1 1 | 182 136 | (-) 26912 | 0.004095 | | 3 5 7 6 | 12 15 1 1 | 195 125 | (-) 24747 | 0.004041 | | 3 5 7 6 | 1 16 1 1 | 184 126 | (-) 24934 | 0.004236 | | 5 8 1 7 | 26 1 1 1 | 26 139 | (+) 27350 | -0.003298 | | 5 8 1 7 | 26 1 1 1 | 26 139 | (-) 27350 | -0.003530 | | 5 8 1 7 | 23 1 2 1 | 51 139 | (-) 27375 | -0.004313 | | 8 1 3 1 | 1 13 1 3 | 74 67 | (+) 38618 | 0.006188 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.004187 | | 6 5 1 5 | 5 15 1 2 | 5 154 | (-) 51251 | -0.007730 | | 6 5 1 5 | 7 15 1 2 | 7 154 | (-) 51253 | -0.007277 | | 6 5 1 5 | 5 15 2 2 | 20 154 | (-) 51266 | -0.006319 | | 6 5 1 5 | 7 15 2 2 | 22 154 | (-) 51268 | -0.006721 | | 5 5 2 5 | 18 15 1 2 | 63 154 | (-) 51309 | 0.004867 | | 5 5 2 5 | 19 15 1 2 | 64 154 | (-) 51310 | -0.004786 | | 5 5 2 5 | 22 15 1 2 | 67 154 | (-) 51313 | 0.003673 | | 2 5 5 5 | 10 15 1 2 | 91 154 | (-) 51337 | 0.015171 | | 2 5 5 5 | 11 15 1 2 | 92 154 | (-) 51338 | 0.005374 | | 2 5 5 5 | 12 15 1 2 | 93 154 | (-) 51339 | -0.003823 | | 2 5 5 5 | 10 15 2 2 | 106 154 | (+) 51352 | -0.010223 | | 2 5 5 5 | 10 15 2 2 | 106 154 | (-) 51352 | 0.011862 | | 2 5 5 5 | 11 15 2 2 | 107 154 | (+) 51353 | -0.004393 | | 2 5 5 5 | 11 15 2 2 | 107 154 | (-) 51353 | 0.004816 | | 2 5 5 5 | 12 15 2 2 | 108 154 | (+) 51354 | 0.004088 | | 2 5 5 5 | 12 15 2 2 | 108 154 | (-) 51354 | -0.004495 | | 2 5 5 5 | 1 17 1 2 | 82 156 | (+) 51620 | -0.003432 | | 1 5 6 5 | 13 14 1 2 | 124 153 | (+) 51224 | 0.006077 | | 1 5 6 5 | 13 14 1 2 | 124 153 | (-) 51224 | -0.008987 | | 1 5 6 5 | 17 14 1 2 | 128 153 | (-) 51228 | -0.005111 | | 6 7 1 7 | 9 6 2 1 | 24 188 | (-) 56234 | 0.004867 | | 6 7 1 7 | 10 6 2 1 | 25 188 | (-) 56235 | -0.004786 | | 6 7 1 7 | 13 6 2 1 | 28 188 | (-) 56238 | 0.003673 | | 5 7 2 7 | 7 6 1 1 | 52 188 | (-) 56262 | 0.011941 | | 5 7 2 7 | 8 6 1 1 | 53 188 | (-) 56263 | 0.004832 | | 5 7 2 7 | 9 6 1 1 | 54 188 | (-) 56264 | -0.004524 | | 5 7 2 7 | 22 6 1 1 | 67 188 | (-) 56277 | 0.015092 | | 5 7 2 7 | 23 6 1 1 | 68 188 | (-) 56278 | 0.005358 | | 5 7 2 7 | 24 6 1 1 | 69 188 | (-) 56279 | -0.003794 | | 2 7 5 7 | 4 5 1 1 | 85 187 | (+) 56149 | 0.006077 | | 2 7 5 7 | 4 5 1 1 | 85 187 | (-) 56149 | -0.008987 | | 2 7 5 7 | 6 5 1 1 | 87 187 | (-) 56151 | -0.004460 | | 2 7 5 7 | 8 5 1 1 | 89 187 | (+) 56153 | 0.003432 | | 2 7 5 7 | 8 5 1 1 | 89 187 | (-) 56153 | -0.005111 | | 1 7 6 7 | 1 5 1 1 | 112 187 | (+) 56176 | 0.004002 | | 1 7 6 7 | 1 5 1 1 | 112 187 | (-) 56176 | -0.006724 | | 1 7 6 7 | 3 5 1 1 | 114 187 | (-) 56178 | -0.006792 | | 1 7 6 7 | 16 5 1 1 | 127 187 | (-) 56191 | -0.007325 | | 1 7 6 7 | 17 5 1 1 | 128 187 | (+) 56192 | -0.005251 | | 1 7 6 7 | 18 5 1 1 | 129 187 | (+) 56193 | -0.003268 | | 1 7 6 7 | 18 5 1 1 | 129 187 | (-) 56193 | -0.007207 | | 7 2 1 3 | 8 1 2 1 | 23 40 | (+) 63387 | 0.006188 | | 7 7 1 6 | 14 7 3 1 | 44 77 | (+) 68810 | -0.003484 | | 7 7 1 6 | 15 7 3 1 | 45 77 | (+) 68811 | -0.003849 | | 8 7 2 6 | 1 7 1 1 | 46 77 | (+) 68812 | -0.007600 | | 8 7 2 6 | 3 7 1 1 | 48 77 | (+) 68814 | 0.003298 | | 3 7 5 6 | 9 7 1 1 | 90 77 | (+) 68856 | 0.010223 | | 3 7 5 6 | 10 7 1 1 | 91 77 | (+) 68857 | 0.004393 | | 3 7 5 6 | 11 7 1 1 | 92 77 | (+) 68858 | -0.004088 | | 1 7 7 6 | 26 13 1 1 | 145 83 | (-) 69787 | 0.004460 | | 6 1 3 3 | 1 5 1 1 | 40 58 | (+) 78010 | 0.005093 | | 8 7 1 5 | 6 12 1 1 | 6 92 | (+) 81376 | -0.005591 | | 8 7 1 5 | 8 12 1 1 | 8 92 | (+) 81378 | 0.005969 | | 8 7 1 5 | 8 12 1 1 | 8 92 | (-) 81378 | -0.005205 | | 8 7 1 5 | 4 13 1 2 | 4 108 | (-) 82974 | -0.003848 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.003536 | | 7 7 2 5 | 9 12 1 2 | 33 107 | (+) 82903 | 0.003308 | | 6 7 3 5 | 1 9 1 2 | 40 104 | (+) 82610 | -0.004290 | | 6 7 3 5 | 1 9 1 2 | 40 104 | (-) 82610 | 0.004488 | | 4 7 5 5 | 1 12 2 1 | 63 92 | (-) 81433 | 0.004091 | | 3 7 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | -0.003681 | | 3 7 6 5 | 2 12 1 1 | 72 92 | (+) 81442 | -0.004716 | | 3 7 6 5 | 3 12 1 1 | 73 92 | (-) 81443 | -0.004317 | | 3 7 6 5 | 4 12 1 1 | 74 92 | (-) 81444 | 0.004276 | | 3 7 6 5 | 5 12 1 1 | 75 92 | (+) 81445 | 0.004748 | | 3 7 6 5 | 6 8 1 2 | 76 103 | (+) 82546 | -0.003443 | | 3 7 6 5 | 10 13 1 2 | 80 108 | (+) 83050 | 0.004659 | | 2 7 7 5 | 3 10 1 2 | 88 105 | (+) 82758 | -0.004274 | | 2 5 7 7 | 9 11 1 1 | 94 129 | (-) 85164 | -0.003848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.003249 ******************************************************************************* -------------------------- 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 0.3849628616 10.4753723349 2 0.5284061222 14.3786620092 3 1.0927760656 29.7359493767 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.400037406943795 @@ 7 2 -197.256594146423254 @@ 7 3 -196.692224202986040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9546 % Double Excitation Contribution : 3.0454 % ||T1||/||T2|| : 5.6424 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 | | 0.963436 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.062607 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.038017 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.076553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196931 Printed all double excitations greater than 0.034902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5371 % Double Excitation Contribution : 3.4629 % ||T1||/||T2|| : 5.2799 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 | | 0.960941 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.039014 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.071997 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.084614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196507 Printed all double excitations greater than 0.037218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8768 % Double Excitation Contribution : 2.1232 % ||T1||/||T2|| : 6.7896 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 | | -0.698959 | | 4 6 | 1 1 | 112 | | -0.698966 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 23 26 1 2 | 76 165 | 67528 | -0.030120 | | 1 5 7 5 | 16 12 1 2 | 135 151 | 65543 | -0.030119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197865 Printed all double excitations greater than 0.029142 ******************************************************************************* -------------------------- 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 0.3689798631 10.0404528213 2 0.5256177305 14.3027860125 3 1.0732262129 29.2039708242 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.416020405466185 @@ 7 2 -197.259382538082690 @@ 7 3 -196.711774055662517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0159 % Double Excitation Contribution (+/-): 0.3102 % / 0.6739 % ||T1||/||T2|| : 10.0306 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 | | 0.976801 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.026775 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.031291 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.033958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8292 % Double Excitation Contribution (+/-): 0.3657 % / 0.8050 % ||T1||/||T2|| : 9.1877 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 | | 0.976403 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.032484 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.036388 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.039903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3401 % Double Excitation Contribution (+/-): 0.2061 % / 0.4537 % ||T1||/||T2|| : 12.2696 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 | | 0.700770 | | 4 6 | 1 1 | 112 | | -0.700649 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 14 8 3 2 | 70 23 | (-) 4426 | 0.004113 | | 5 3 1 1 | 24 8 3 2 | 80 23 | (-) 4436 | -0.004114 | | 5 3 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.003294 | | 5 3 1 1 | 6 13 3 3 | 62 43 | (-) 8378 | -0.003295 | | 6 3 2 1 | 10 15 1 3 | 94 45 | (-) 8806 | -0.005821 | | 7 3 3 1 | 13 10 1 2 | 112 25 | (-) 4864 | 0.003774 | | 7 3 3 1 | 5 15 1 3 | 104 45 | (-) 8816 | 0.005822 | | 1 3 5 1 | 23 9 2 2 | 164 24 | (-) 4718 | 0.003984 | | 1 3 5 1 | 8 10 1 2 | 122 25 | (-) 4874 | -0.003775 | | 2 3 6 1 | 6 9 1 2 | 174 24 | (-) 4728 | -0.003984 | | 5 1 1 3 | 6 10 2 1 | 34 63 | (-) 12310 | -0.007367 | | 5 1 1 3 | 16 10 2 1 | 44 63 | (-) 12320 | 0.005862 | | 5 1 1 3 | 18 21 2 1 | 46 74 | (+) 14500 | -0.005093 | | 5 1 1 3 | 18 21 2 1 | 46 74 | (-) 14500 | -0.005895 | | 5 1 1 3 | 28 21 2 1 | 56 74 | (-) 14510 | 0.007402 | | 5 1 1 3 | 4 22 1 1 | 4 75 | (-) 14656 | 0.004305 | | 2 1 6 3 | 12 10 1 1 | 180 63 | (-) 12456 | -0.004272 | | 3 1 7 3 | 7 10 1 1 | 190 63 | (-) 12466 | 0.003386 | | 3 1 7 3 | 9 21 1 1 | 192 74 | (-) 14646 | -0.003419 | | 5 7 1 5 | 12 10 2 2 | 40 105 | (-) 20632 | 0.005676 | | 5 7 1 5 | 22 10 2 2 | 50 105 | (-) 20642 | -0.005677 | | 5 7 1 5 | 1 12 1 2 | 1 107 | (-) 20989 | -0.004276 | | 5 7 1 5 | 10 12 1 2 | 10 107 | (+) 20998 | 0.004716 | | 5 7 1 5 | 11 12 1 2 | 11 107 | (-) 20999 | 0.004318 | | 5 7 1 5 | 12 12 1 2 | 12 107 | (-) 21000 | -0.004091 | | 5 7 1 5 | 13 12 1 2 | 13 107 | (+) 21001 | -0.004748 | | 5 7 1 5 | 2 13 2 2 | 30 108 | (-) 21216 | 0.003621 | | 5 7 1 5 | 12 13 2 2 | 40 108 | (-) 21226 | -0.003621 | | 1 7 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | 0.003681 | | 1 7 5 5 | 20 11 1 2 | 134 106 | (-) 20924 | -0.005205 | | 1 7 5 5 | 1 11 2 2 | 142 106 | (+) 20932 | 0.005591 | | 5 5 1 7 | 4 7 2 1 | 32 125 | (+) 24584 | -0.004042 | | 5 5 1 7 | 7 8 2 1 | 35 126 | (-) 24785 | -0.003632 | | 5 5 1 7 | 18 8 2 1 | 46 126 | (+) 24796 | -0.004274 | | 5 5 1 7 | 18 8 2 1 | 46 126 | (-) 24796 | -0.004259 | | 5 5 1 7 | 18 9 3 1 | 74 127 | (-) 25022 | 0.003848 | | 5 5 1 7 | 12 10 1 1 | 12 128 | (-) 25158 | -0.004313 | | 5 5 1 7 | 22 10 1 1 | 22 128 | (+) 25168 | 0.003298 | | 5 5 1 7 | 22 10 1 1 | 22 128 | (-) 25168 | 0.003530 | | 5 5 1 7 | 19 19 2 1 | 47 137 | (-) 26975 | -0.004303 | | 5 5 1 7 | 2 19 3 1 | 58 137 | (-) 26986 | -0.003677 | | 5 5 1 7 | 6 20 1 1 | 6 138 | (-) 27132 | -0.004237 | | 5 5 1 7 | 24 21 1 1 | 24 139 | (-) 27348 | -0.003516 | | 5 5 1 7 | 6 21 2 1 | 34 139 | (-) 27358 | 0.004301 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.003352 | | 6 5 2 7 | 12 7 1 1 | 96 125 | (+) 24648 | 0.004292 | | 6 5 2 7 | 12 7 1 1 | 96 125 | (-) 24648 | -0.004261 | | 6 5 2 7 | 2 20 1 1 | 86 138 | (-) 27212 | -0.003849 | | 1 5 5 7 | 27 7 2 1 | 168 125 | (-) 24720 | 0.004639 | | 1 5 5 7 | 12 8 1 1 | 126 126 | (+) 24876 | -0.007586 | | 1 5 5 7 | 12 8 1 1 | 126 126 | (-) 24876 | -0.003703 | | 1 5 5 7 | 26 9 1 1 | 140 127 | (+) 25088 | 0.004659 | | 1 5 5 7 | 14 19 1 1 | 128 137 | (-) 27056 | 0.003725 | | 1 5 5 7 | 24 19 1 1 | 138 137 | (+) 27066 | -0.003283 | | 2 5 6 7 | 10 7 1 1 | 178 125 | (+) 24730 | -0.003868 | | 2 5 6 7 | 10 7 1 1 | 178 125 | (-) 24730 | -0.004095 | | 2 5 6 7 | 13 8 1 1 | 181 126 | (-) 24931 | -0.004280 | | 2 5 6 7 | 12 18 1 1 | 180 136 | (-) 26910 | 0.004041 | | 3 5 7 7 | 8 8 1 1 | 191 126 | (+) 24941 | -0.003307 | | 3 5 7 7 | 7 18 1 1 | 190 136 | (+) 26920 | -0.005232 | | 3 5 7 7 | 7 18 1 1 | 190 136 | (-) 26920 | -0.004586 | | 2 3 5 2 | 3 10 2 1 | 99 34 | (+) 33825 | 0.006188 | | 8 7 3 6 | 2 8 1 1 | 75 78 | (-) 40225 | -0.004459 | | 4 7 7 6 | 6 8 1 1 | 144 78 | (+) 40294 | -0.010225 | | 4 7 7 6 | 7 8 1 1 | 145 78 | (+) 40295 | -0.004393 | | 4 7 7 6 | 8 8 1 1 | 146 78 | (+) 40296 | 0.004088 | | 2 6 5 7 | 5 10 2 1 | 101 95 | (+) 42733 | -0.003483 | | 2 6 5 7 | 6 10 2 1 | 102 95 | (+) 42734 | -0.003848 | | 2 6 5 7 | 7 10 2 1 | 103 95 | (+) 42735 | -0.007600 | | 2 6 5 7 | 9 10 2 1 | 105 95 | (+) 42737 | 0.003297 | | 7 1 1 1 | 14 24 3 3 | 44 78 | (+) 54794 | -0.006189 | | 7 5 1 5 | 7 12 2 2 | 22 151 | (+) 65430 | 0.006076 | | 7 5 1 5 | 7 12 2 2 | 22 151 | (-) 65430 | -0.008986 | | 7 5 1 5 | 9 12 2 2 | 24 151 | (-) 65432 | 0.004459 | | 7 5 1 5 | 11 12 2 2 | 26 151 | (+) 65434 | 0.003432 | | 7 5 1 5 | 11 12 2 2 | 26 151 | (-) 65434 | -0.005111 | | 7 5 1 5 | 4 13 1 2 | 4 152 | (+) 65558 | -0.010223 | | 7 5 1 5 | 4 13 1 2 | 4 152 | (-) 65558 | 0.011941 | | 7 5 1 5 | 5 13 1 2 | 5 152 | (+) 65559 | -0.004392 | | 7 5 1 5 | 5 13 1 2 | 5 152 | (-) 65559 | 0.004831 | | 7 5 1 5 | 6 13 1 2 | 6 152 | (+) 65560 | 0.004087 | | 7 5 1 5 | 6 13 1 2 | 6 152 | (-) 65560 | -0.004524 | | 7 5 1 5 | 3 26 3 2 | 33 165 | (-) 67485 | -0.004867 | | 7 5 1 5 | 4 26 3 2 | 34 165 | (-) 67486 | 0.004786 | | 7 5 1 5 | 7 26 3 2 | 37 165 | (-) 67489 | -0.003673 | | 8 5 2 5 | 4 12 1 2 | 49 151 | (-) 65457 | -0.007324 | | 8 5 2 5 | 5 12 1 2 | 50 151 | (+) 65458 | -0.005250 | | 8 5 2 5 | 6 12 1 2 | 51 151 | (+) 65459 | -0.003268 | | 8 5 2 5 | 6 12 1 2 | 51 151 | (-) 65459 | -0.007206 | | 8 5 2 5 | 7 28 1 2 | 52 167 | (+) 67796 | 0.003432 | | 5 5 3 5 | 11 12 1 2 | 64 151 | (+) 65472 | 0.004001 | | 5 5 3 5 | 11 12 1 2 | 64 151 | (-) 65472 | -0.006723 | | 5 5 3 5 | 13 12 1 2 | 66 151 | (-) 65474 | -0.006792 | | 5 5 3 5 | 8 26 1 2 | 61 165 | (-) 67513 | -0.011864 | | 5 5 3 5 | 9 26 1 2 | 62 165 | (-) 67514 | -0.004817 | | 5 5 3 5 | 10 26 1 2 | 63 165 | (-) 67515 | 0.004496 | | 5 5 3 5 | 23 26 1 2 | 76 165 | (-) 67528 | -0.015173 | | 5 5 3 5 | 24 26 1 2 | 77 165 | (-) 67529 | -0.005374 | | 5 5 3 5 | 25 26 1 2 | 78 165 | (-) 67530 | 0.003823 | | 3 5 5 5 | 11 12 2 2 | 107 151 | (-) 65515 | 0.004866 | | 3 5 5 5 | 12 12 2 2 | 108 151 | (-) 65516 | -0.004785 | | 3 5 5 5 | 15 12 2 2 | 111 151 | (-) 65519 | 0.003673 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.004187 | | 3 5 5 5 | 13 25 1 2 | 94 164 | (+) 67400 | -0.006077 | | 3 5 5 5 | 13 25 1 2 | 94 164 | (-) 67400 | 0.008987 | | 3 5 5 5 | 2 25 2 2 | 98 164 | (-) 67404 | 0.005112 | | 1 5 7 5 | 16 12 1 2 | 135 151 | (-) 65543 | 0.015091 | | 1 5 7 5 | 17 12 1 2 | 136 151 | (-) 65544 | 0.005357 | | 1 5 7 5 | 18 12 1 2 | 137 151 | (-) 65545 | -0.003793 | | 1 5 7 5 | 2 25 1 2 | 121 164 | (-) 67427 | 0.006320 | | 1 5 7 5 | 4 25 1 2 | 123 164 | (-) 67429 | 0.006722 | | 1 5 7 5 | 17 25 1 2 | 136 164 | (-) 67442 | 0.007730 | | 1 5 7 5 | 19 25 1 2 | 138 164 | (-) 67444 | 0.007278 | | 6 1 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.005094 | | 8 6 1 5 | 5 11 1 2 | 5 106 | (+) 82775 | 0.004273 | | 7 6 2 5 | 7 13 1 2 | 31 108 | (-) 83001 | -0.003848 | | 4 6 5 5 | 2 12 2 1 | 64 92 | (+) 81434 | -0.004715 | | 4 6 5 5 | 3 12 2 1 | 65 92 | (-) 81435 | -0.004317 | | 4 6 5 5 | 4 12 2 1 | 66 92 | (-) 81436 | -0.004275 | | 4 6 5 5 | 5 12 2 1 | 67 92 | (+) 81437 | 0.004747 | | 3 6 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | -0.003680 | | 2 6 7 5 | 13 11 1 1 | 98 91 | (+) 81368 | -0.005590 | | 2 6 7 5 | 15 11 1 1 | 100 91 | (+) 81370 | -0.005969 | | 2 6 7 5 | 15 11 1 1 | 100 91 | (-) 81370 | 0.005205 | | 2 6 7 5 | 6 12 1 1 | 91 92 | (-) 81461 | 0.004090 | | 2 6 7 5 | 12 13 1 2 | 97 108 | (+) 83067 | 0.004659 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.003533 | | 8 5 1 6 | 6 16 3 1 | 22 126 | (-) 84792 | 0.004491 | | 8 5 1 6 | 5 20 3 1 | 21 130 | (-) 85191 | -0.003848 | | 4 5 5 6 | 4 15 1 1 | 58 125 | (+) 84728 | 0.003443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.003249 ******************************************************************************* -------------------------- 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 0.4118701827 11.2075577864 2 0.4167949028 11.3415662377 3 1.5260395442 41.5256483574 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.373130085881087 @@ 8 2 -197.368205365759053 @@ 8 3 -196.258960724370922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8917 % Double Excitation Contribution : 3.1083 % ||T1||/||T2|| : 5.5832 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 | | 0.694533 | | 3 6 | 1 1 | 71 | | 0.694541 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.055125 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.051154 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.051154 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.055124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196867 Printed all double excitations greater than 0.035261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9815 % Double Excitation Contribution : 3.0185 % ||T1||/||T2|| : 5.6682 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 | | 0.694783 | | 3 6 | 1 1 | 71 | | -0.694782 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.055232 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.048755 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.048756 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.055232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196958 Printed all double excitations greater than 0.034748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3042 % Double Excitation Contribution : 99.6958 % ||T1||/||T2|| : 0.0552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 87 | | -0.025373 | | 2 7 | 3 1 | 88 | | -0.028749 | | 3 6 | 2 1 | 72 | | -0.025376 | | 3 6 | 3 1 | 73 | | -0.028748 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.706002 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.706003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.011031 Printed all double excitations greater than 0.199696 ******************************************************************************* -------------------------- 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 0.4030740780 10.9682036008 2 0.4182525528 11.3812309109 3 1.5264770272 41.5375528752 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.381926190617918 @@ 8 2 -197.366747715796066 @@ 8 3 -196.258523241377020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9821 % Double Excitation Contribution (+/-): 0.3068 % / 0.7111 % ||T1||/||T2|| : 9.8612 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 | | 0.701335 | | 3 6 | 1 1 | 71 | | 0.701335 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.026279 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.024278 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.024278 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.026279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9161 % Double Excitation Contribution (+/-): 0.3247 % / 0.7592 % ||T1||/||T2|| : 9.5531 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 | | 0.701726 | | 3 6 | 1 1 | 71 | | -0.701726 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.026669 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.025912 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.025912 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.026669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0440 % Double Excitation Contribution (+/-): 99.9557 % / 0.0003 % ||T1||/||T2|| : 0.0210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 87 | | -0.012173 | | 2 7 | 3 1 | 88 | | 0.005823 | | 3 6 | 2 1 | 72 | | 0.012173 | | 3 6 | 3 1 | 73 | | -0.005823 | | 6 3 | 1 1 | 40 | | -0.005231 | | 7 2 | 1 1 | 25 | | 0.005231 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.999778 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004195 Printed all double excitations greater than 0.199956 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 : -197.7850002685918867 Iter. 1: Coupled cluster CCSD energy : -197.7805316443524646 Iter. 2: Coupled cluster CCSD energy : -197.7847897148170944 Iter. 3: Coupled cluster CCSD energy : -197.7854888352589455 Iter. 4: Coupled cluster CCSD energy : -197.7854353093526925 Iter. 5: Coupled cluster CCSD energy : -197.7854421157962008 Iter. 6: Coupled cluster CCSD energy : -197.7854418013163240 Iter. 7: Coupled cluster CCSD energy : -197.7854414921342538 Iter. 8: Coupled cluster CCSD energy : -197.7854414209233767 Iter. 9: Coupled cluster CCSD energy : -197.7854414048731826 Iter. 10: Coupled cluster CCSD energy : -197.7854414025160565 CCSD energy converged to within 0.10D-07 is -197.785441402516 Final 2-norm of the CC vector function: 1.84084361D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.1734811764 Total RSTAR energy: -197.7850002686 Total CCSD energy: -197.7854414025 +--------------------------------------------+ ! 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 0.6692258556 18.2105618792 2 0.7675512958 20.8861332115 3 1.1261191598 30.6432611230 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.116215546942641 @@ 1 2 -197.017890106694182 @@ 1 3 -196.659322242733452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5421 % Double Excitation Contribution : 2.4579 % ||T1||/||T2|| : 6.2996 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 | | 0.696441 | | 7 7 | 1 1 | 183 | | -0.696441 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.056951 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.056951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.031355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0108 % Double Excitation Contribution : 2.9892 % ||T1||/||T2|| : 5.6968 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 | | 0.685321 | | 7 7 | 1 1 | 183 | | 0.685321 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.055587 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.082675 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.055587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.2131 % Double Excitation Contribution : 60.7869 % ||T1||/||T2|| : 0.8032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.599342 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.207968 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.207966 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.412957 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.175021 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.412953 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.175020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9209 Printed all single excitations greater than 0.125241 Printed all double excitations greater than 0.155932 -------------------------- 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 0.6314316382 17.1821289090 2 0.6528315776 17.7644508817 3 1.0700381140 29.1172182388 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.154009764330254 @@ 1 2 -197.132609824945746 @@ 1 3 -196.715403288537686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2867 % Double Excitation Contribution (+/-): 0.3577 % / 0.3556 % ||T1||/||T2|| : 11.7977 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 | | 0.696445 | | 7 7 | 1 1 | 183 | | 0.696445 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.037565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1661 % Double Excitation Contribution (+/-): 0.1938 % / 0.6401 % ||T1||/||T2|| : 10.9052 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 | | -0.700886 | | 7 7 | 1 1 | 183 | | 0.700886 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.044712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8724 % Double Excitation Contribution (+/-): 0.3124 % / 0.8152 % ||T1||/||T2|| : 9.3642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.921227 | | 5 5 | 1 2 | 140 | | -0.319565 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.029222 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.029222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021237 ******************************************************************************* -------------------------- 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 0.3924074667 10.6779503427 2 1.0013069903 27.2469492244 3 1.1377194351 30.9589206714 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.393033935834382 @@ 2 2 -196.784134412244924 @@ 2 3 -196.647721967424502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6687 % Double Excitation Contribution : 3.3313 % ||T1||/||T2|| : 5.3868 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 | | 0.979238 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.041642 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.089799 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.069294 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.037531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2376 % Double Excitation Contribution : 3.7624 % ||T1||/||T2|| : 5.0576 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 | | 0.969535 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | 0.060359 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | 0.086486 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.054835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9549 % Double Excitation Contribution : 6.0451 % ||T1||/||T2|| : 3.9424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.959335 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.063991 | | 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.058612 | | 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | -0.054548 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.112339 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.072424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193861 Printed all double excitations greater than 0.049173 ******************************************************************************* -------------------------- 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 0.3793564250 10.3228134323 2 0.9786585054 26.6306526012 3 1.1137713372 30.3072597797 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.406084977547494 @@ 2 2 -196.806782897101414 @@ 2 3 -196.671670065276970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9705 % Double Excitation Contribution (+/-): 0.2822 % / 0.7472 % ||T1||/||T2|| : 9.8049 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 | | 0.987931 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.039812 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.028293 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.035475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9944 % Double Excitation Contribution (+/-): 0.2660 % / 0.7396 % ||T1||/||T2|| : 9.9220 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 | | 0.968184 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | 0.021151 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | -0.030851 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | -0.032742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5745 % Double Excitation Contribution (+/-): 52.0277 % / 42.3978 % ||T1||/||T2|| : 0.2430 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 | | 0.069818 | | 2 1 | 1 3 | 31 | | -0.221843 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.473141 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.681984 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.211713 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.321512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.047221 Printed all double excitations greater than 0.194346 ******************************************************************************* -------------------------- 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 0.3924074667 10.6779503427 2 1.0013069903 27.2469492244 3 1.1377194351 30.9589206714 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.393033935834325 @@ 3 2 -196.784134412244953 @@ 3 3 -196.647721967424303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6687 % Double Excitation Contribution : 3.3313 % ||T1||/||T2|| : 5.3868 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 | | 0.979238 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.041642 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.069294 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.089799 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.037531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2376 % Double Excitation Contribution : 3.7624 % ||T1||/||T2|| : 5.0576 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 | | 0.969535 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | 0.060359 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | 0.086486 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.054835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9549 % Double Excitation Contribution : 6.0451 % ||T1||/||T2|| : 3.9424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.959335 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.058612 | | 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.063991 | | 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | -0.054548 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.112339 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.072424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193861 Printed all double excitations greater than 0.049173 ******************************************************************************* -------------------------- 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 0.3793564250 10.3228134323 2 0.9786585054 26.6306526012 3 1.1137713372 30.3072597797 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.406084977547494 @@ 3 2 -196.806782897101357 @@ 3 3 -196.671670065277027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9705 % Double Excitation Contribution (+/-): 0.2822 % / 0.7472 % ||T1||/||T2|| : 9.8049 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 | | 0.987931 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.035475 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.039812 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.028293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9944 % Double Excitation Contribution (+/-): 0.2660 % / 0.7396 % ||T1||/||T2|| : 9.9220 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 | | 0.968184 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | -0.030851 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | -0.032742 | | 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | -0.021151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5745 % Double Excitation Contribution (+/-): 52.0277 % / 42.3978 % ||T1||/||T2|| : 0.2430 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 | | 0.069818 | | 3 1 | 1 3 | 31 | | -0.221843 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.211713 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.473141 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.681984 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.321512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.047221 Printed all double excitations greater than 0.194346 ******************************************************************************* -------------------------- 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 0.6681067955 18.1801107061 2 0.6692263181 18.2105744650 3 1.1148323718 30.3361319981 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.117334606999066 @@ 4 2 -197.116215084423146 @@ 4 3 -196.670609030738632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1375 % Double Excitation Contribution : 2.8625 % ||T1||/||T2|| : 5.8253 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 | | 0.694594 | | 7 6 | 1 1 | 71 | | -0.694594 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.051114 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.051114 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.051114 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.051114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197117 Printed all double excitations greater than 0.033838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8046 % Double Excitation Contribution : 3.1954 % ||T1||/||T2|| : 5.5041 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 | | 0.693802 | | 7 6 | 1 1 | 71 | | 0.693802 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.060468 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.053002 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.053002 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.060468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.035751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2619 % Double Excitation Contribution : 99.7381 % ||T1||/||T2|| : 0.0512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.035918 | | 3 2 | 1 1 | 25 | | 0.035918 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.815666 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.320128 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.320128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.010236 Printed all double excitations greater than 0.199738 ******************************************************************************* -------------------------- 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 0.6528324694 17.7644751505 2 0.6678239785 18.1724148629 3 1.2051498198 32.7937947780 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.132608933081428 @@ 4 2 -197.117617424042038 @@ 4 3 -196.580291582684225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1661 % Double Excitation Contribution (+/-): 0.1937 % / 0.6401 % ||T1||/||T2|| : 10.9053 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 | | 0.700886 | | 7 6 | 1 1 | 71 | | 0.700886 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.024432 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.020281 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.020281 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.024432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0638 % Double Excitation Contribution (+/-): 0.1987 % / 0.7375 % ||T1||/||T2|| : 10.2864 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 | | -0.701495 | | 7 6 | 1 1 | 71 | | 0.701495 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.029127 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.021015 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.021015 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.029127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8406 % Double Excitation Contribution (+/-): 0.0261 % / 99.1333 % ||T1||/||T2|| : 0.0921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.064342 | | 3 2 | 1 1 | 25 | | -0.064342 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.429739 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.527169 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.429739 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.527169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.018337 Printed all double excitations greater than 0.199158 ******************************************************************************* -------------------------- 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 0.4170158158 11.3475775854 2 0.4385741962 11.9342109566 3 1.0968807724 29.8476441312 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.368425586715688 @@ 5 2 -197.346867206345593 @@ 5 3 -196.688560630081213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9740 % Double Excitation Contribution : 3.0260 % ||T1||/||T2|| : 5.6610 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 | | -0.694646 | | 3 7 | 1 1 | 184 | | 0.694646 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.037805 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.064261 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.037805 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.064261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7708 % Double Excitation Contribution : 3.2292 % ||T1||/||T2|| : 5.4742 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 | | 0.694435 | | 3 7 | 1 1 | 184 | | 0.694435 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.046261 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.063474 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.046261 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.063474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3265 % Double Excitation Contribution : 5.6735 % ||T1||/||T2|| : 4.0775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.942405 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.067512 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.067512 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.051261 | | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | -0.087077 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.087077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.194244 Printed all double excitations greater than 0.047638 ******************************************************************************* -------------------------- 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 0.3886174910 10.5748198595 2 0.4079611618 11.1011879169 3 1.0664640495 29.0199629979 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.396823911473575 @@ 5 2 -197.377480240702255 @@ 5 3 -196.718977352986258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1630 % Double Excitation Contribution (+/-): 0.2542 % / 0.5828 % ||T1||/||T2|| : 10.8845 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 | | 0.699460 | | 3 7 | 1 1 | 184 | | 0.699460 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.019582 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.019174 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.024701 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.019174 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.024701 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.019582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0946 % Double Excitation Contribution (+/-): 0.2240 % / 0.6814 % ||T1||/||T2|| : 10.4615 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 | | 0.701509 | | 3 7 | 1 1 | 184 | | -0.701509 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.024258 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.024810 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.024258 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.024810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6986 % Double Excitation Contribution (+/-): 0.3474 % / 0.9540 % ||T1||/||T2|| : 8.7088 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 | | -0.313474 | | 5 1 | 1 3 | 57 | | 0.922963 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.025854 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.032953 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.025854 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.032953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022815 ******************************************************************************* -------------------------- 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 0.3897416493 10.6054097606 2 0.5356754049 14.5764692552 3 1.0892847030 29.6409445686 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.395699753255940 @@ 6 2 -197.249765997594267 @@ 6 3 -196.696156699471913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9981 % Double Excitation Contribution : 3.0019 % ||T1||/||T2|| : 5.6844 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 | | 0.961821 | | 1 6 | 2 1 | 113 | | 0.197590 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.039184 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.056825 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.076690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7723 % Double Excitation Contribution : 3.2277 % ||T1||/||T2|| : 5.4755 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 | | 0.959887 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.082007 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.036413 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.063568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196746 Printed all double excitations greater than 0.035932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2603 % Double Excitation Contribution : 2.7397 % ||T1||/||T2|| : 5.9582 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 | | -0.696713 | | 4 7 | 1 1 | 139 | | 0.696713 | +-----------------------------------------------------------------------------+ | 2 5 5 5 | 10 15 1 2 | 91 154 | 51337 | -0.037234 | | 5 7 2 7 | 22 6 1 1 | 67 188 | 56277 | 0.037234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.033104 ******************************************************************************* -------------------------- 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 0.3731756509 10.1546260140 2 0.5323134666 14.4849862611 3 1.0706952345 29.1350993972 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.412265751631935 @@ 6 2 -197.253127935869429 @@ 6 3 -196.714746168035362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1035 % Double Excitation Contribution (+/-): 0.2397 % / 0.6568 % ||T1||/||T2|| : 10.5139 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 | | 0.975975 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.022739 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.029419 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.034522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9893 % Double Excitation Contribution (+/-): 0.2658 % / 0.7449 % ||T1||/||T2|| : 9.8963 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 | | 0.975589 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.038171 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.026302 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.032642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2365 % Double Excitation Contribution (+/-): 0.1952 % / 0.5683 % ||T1||/||T2|| : 11.4004 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 | | -0.700270 | | 4 7 | 1 1 | 139 | | -0.700270 | +-----------------------------------------------------------------------------+ | 2 5 5 5 | 10 15 1 2 | 91 154 | (-) 51337 | 0.017650 | | 5 7 2 7 | 22 6 1 1 | 67 188 | (-) 56277 | 0.017614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017476 ******************************************************************************* -------------------------- 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 0.3897416493 10.6054097611 2 0.5356754050 14.5764692561 3 1.0892847031 29.6409445697 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.395699753240081 @@ 7 2 -197.249765997558967 @@ 7 3 -196.696156699431526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9981 % Double Excitation Contribution : 3.0019 % ||T1||/||T2|| : 5.6844 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 | | 0.961821 | | 1 7 | 2 1 | 121 | | 0.197590 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.056825 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.039184 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.076690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7723 % Double Excitation Contribution : 3.2277 % ||T1||/||T2|| : 5.4755 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 | | 0.959887 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.036413 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.063568 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.082007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196746 Printed all double excitations greater than 0.035932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2603 % Double Excitation Contribution : 2.7397 % ||T1||/||T2|| : 5.9582 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 | | -0.696711 | | 4 6 | 1 1 | 112 | | -0.696715 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 23 26 1 2 | 76 165 | 67528 | -0.037234 | | 1 5 7 5 | 16 12 1 2 | 135 151 | 65543 | -0.037234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.033104 ******************************************************************************* -------------------------- 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 0.3731756514 10.1546260273 2 0.5323134653 14.4849862245 3 1.0706952342 29.1350993885 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.412265751142854 @@ 7 2 -197.253127937213577 @@ 7 3 -196.714746168354566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1035 % Double Excitation Contribution (+/-): 0.2397 % / 0.6568 % ||T1||/||T2|| : 10.5139 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 | | 0.975975 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.022739 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.029419 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.034522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9893 % Double Excitation Contribution (+/-): 0.2658 % / 0.7449 % ||T1||/||T2|| : 9.8963 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 | | 0.975589 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.026302 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.032642 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.038171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2365 % Double Excitation Contribution (+/-): 0.1952 % / 0.5683 % ||T1||/||T2|| : 11.4004 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 | | 0.700327 | | 4 6 | 1 1 | 112 | | -0.700213 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 23 26 1 2 | 76 165 | (-) 67528 | -0.017651 | | 1 5 7 5 | 16 12 1 2 | 135 151 | (-) 65543 | 0.017613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017476 ******************************************************************************* -------------------------- 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 0.4170160343 11.3475835304 2 0.4221533325 11.4873765249 3 1.1945539496 32.5054664812 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.368425368239002 @@ 8 2 -197.363288070063646 @@ 8 3 -196.590887452950369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9740 % Double Excitation Contribution : 3.0260 % ||T1||/||T2|| : 5.6610 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 | | 0.694646 | | 3 6 | 1 1 | 71 | | 0.694646 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.055071 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.046995 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.046995 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.055071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1022 % Double Excitation Contribution : 2.8978 % ||T1||/||T2|| : 5.7887 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 | | 0.695019 | | 3 6 | 1 1 | 71 | | -0.695019 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.055010 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.044651 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.044651 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.055010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0129 % Double Excitation Contribution : 99.9871 % ||T1||/||T2|| : 0.0114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 87 | | -0.004549 | | 2 7 | 3 1 | 88 | | -0.005632 | | 3 6 | 2 1 | 72 | | -0.004549 | | 3 6 | 3 1 | 73 | | -0.005632 | | 6 3 | 1 1 | 40 | | 0.002691 | | 7 2 | 1 1 | 25 | | 0.002691 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.607417 | | 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.289199 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.607417 | | 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.289199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.002274 Printed all double excitations greater than 0.199987 ******************************************************************************* -------------------------- 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 0.4079611618 11.1011879169 2 0.4237203260 11.5300165885 3 1.1473283233 31.2203918196 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.377480240702255 @@ 8 2 -197.361721076509980 @@ 8 3 -196.638113079240100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0946 % Double Excitation Contribution (+/-): 0.2240 % / 0.6814 % ||T1||/||T2|| : 10.4615 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 | | 0.701509 | | 3 6 | 1 1 | 71 | | 0.701509 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.026183 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.022885 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.022885 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.026183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0409 % Double Excitation Contribution (+/-): 0.2384 % / 0.7207 % ||T1||/||T2|| : 10.1619 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 | | 0.701974 | | 3 6 | 1 1 | 71 | | -0.701974 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.026140 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.023862 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.023862 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.026140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0137 % Double Excitation Contribution (+/-): 82.7544 % / 17.2319 % ||T1||/||T2|| : 0.0117 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 | | 0.002923 | | 2 7 | 2 1 | 87 | | 0.002729 | | 2 7 | 3 1 | 88 | | 0.006605 | | 3 6 | 1 1 | 71 | | -0.002923 | | 3 6 | 2 1 | 72 | | -0.002729 | | 3 6 | 3 1 | 73 | | -0.006605 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.871958 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.255856 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.255856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.002341 Printed all double excitations greater than 0.199986 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 : -197.7854414025160565 Iter. 1: Coupled cluster CC3 energy : -197.7979795216854200 Iter. 2: Coupled cluster CC3 energy : -197.7977070463938958 Iter. 3: Coupled cluster CC3 energy : -197.7978179124901033 Iter. 4: Coupled cluster CC3 energy : -197.7978534158409616 Iter. 5: Coupled cluster CC3 energy : -197.7978466554608872 Iter. 6: Coupled cluster CC3 energy : -197.7978465632924667 Iter. 7: Coupled cluster CC3 energy : -197.7978467144441197 Iter. 8: Coupled cluster CC3 energy : -197.7978466945782259 Iter. 9: Coupled cluster CC3 energy : -197.7978466951325345 CC3 energy converged to within 0.10D-07 is -197.797846695133 Final 2-norm of the CC vector function: 9.72762929D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.1734811764 Total RSTAR energy: -197.7854414025 Total CC3 energy: -197.7978466951 +--------------------------------------------+ ! 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= 1.126119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6704444251 18.2437208424 2 0.7671004666 20.8738655252 3 0.8481475767 23.0792695765 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.127402270048890 @@ 1 2 -197.030746228500988 @@ 1 3 -196.949699118426878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7809 % Double Excitation Contribution : 3.2191 % ||T1||/||T2|| : 5.4831 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 | | 0.693673 | | 7 7 | 1 1 | 183 | | -0.693673 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.070532 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.070532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196755 Printed all double excitations greater than 0.035884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4979 % Double Excitation Contribution : 4.5021 % ||T1||/||T2|| : 4.6056 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 | | 0.680035 | | 7 7 | 1 1 | 183 | | 0.680035 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.072301 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.114952 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.072301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195446 Printed all double excitations greater than 0.042436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0793 % Double Excitation Contribution : 99.9207 % ||T1||/||T2|| : 0.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.018543 | | 3 3 | 1 1 | 97 | | -0.018543 | | 6 6 | 1 1 | 168 | | 0.006855 | | 7 7 | 1 1 | 183 | | -0.006855 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.237731 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.237731 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.573981 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.207776 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.573981 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.207776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.005633 Printed all double excitations greater than 0.199921 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= 0.848148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670136 18.235334 2 0.766343 20.853259 3 0.869842 23.669600 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= 0.869842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670156 18.235877 2 0.766396 20.854708 3 0.868311 23.627931 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= 0.868311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670153 18.235787 2 0.766390 20.854525 3 0.868414 23.630738 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= 0.868414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670153 18.235793 2 0.766390 20.854537 3 0.868407 23.630549 Converged root to diff. 0.000007 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.929439981079753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8501 % Double Excitation Contribution : 3.1499 % ||T1||/||T2|| : 5.5450 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 | | 0.693924 | | 7 7 | 1 1 | 183 | | -0.693924 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.069309 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.069309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6762 % Double Excitation Contribution : 4.3238 % ||T1||/||T2|| : 4.7040 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 | | 0.680755 | | 7 7 | 1 1 | 183 | | 0.680755 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.070612 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.111311 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.070612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195628 Printed all double excitations greater than 0.041588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0840 % Double Excitation Contribution : 99.9160 % ||T1||/||T2|| : 0.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.019446 | | 3 3 | 1 1 | 97 | | -0.019446 | | 6 6 | 1 1 | 168 | | 0.005989 | | 7 7 | 1 1 | 183 | | -0.005989 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.238443 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.238443 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.571494 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.214280 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.571494 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.214280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.005797 Printed all double excitations greater than 0.199916 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= 0.766390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670058 18.233196 2 0.766160 20.848268 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= 0.766160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670057 18.233184 2 0.766159 20.848243 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.031687837299501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8734 % Double Excitation Contribution : 3.1266 % ||T1||/||T2|| : 5.5663 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 | | 0.694009 | | 7 7 | 1 1 | 183 | | -0.694009 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.068880 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.068880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7347 % Double Excitation Contribution : 4.2653 % ||T1||/||T2|| : 4.7376 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 | | 0.680993 | | 7 7 | 1 1 | 183 | | 0.680993 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.070024 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.110061 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.070024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195688 Printed all double excitations greater than 0.041305 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669971 18.230825 Converged root to diff. 0.000087 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.127876175995311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8941 % Double Excitation Contribution : 3.1059 % ||T1||/||T2|| : 5.5855 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 | | 0.694084 | | 7 7 | 1 1 | 183 | | -0.694084 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.068506 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.068506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196870 Printed all double excitations greater than 0.035247 -------------------------- 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= 1.070038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6350884344 17.2816353959 2 0.6553251170 17.8323035398 3 0.9254498048 25.1827702066 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.162758260725639 @@ 1 2 -197.142521578179867 @@ 1 3 -196.872396890289025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0546 % Double Excitation Contribution (+/-): 0.5268 % / 0.4186 % ||T1||/||T2|| : 10.2358 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 | | 0.695716 | | 7 7 | 1 1 | 183 | | 0.695716 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.049513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8789 % Double Excitation Contribution (+/-): 0.2424 % / 0.8787 % ||T1||/||T2|| : 9.3912 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 | | -0.699827 | | 7 7 | 1 1 | 183 | | 0.699827 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.057735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9926 % Double Excitation Contribution (+/-): 98.7944 % / 0.2130 % ||T1||/||T2|| : 0.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.055671 | | 3 3 | 1 1 | 97 | | 0.055671 | | 6 6 | 1 1 | 168 | | 0.040912 | | 7 7 | 1 1 | 183 | | 0.040912 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.981354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.019926 Printed all double excitations greater than 0.199005 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= 0.925450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634799 17.273749 2 0.655089 17.825870 3 0.938696 25.543209 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= 0.938696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634842 17.274918 2 0.655105 17.826322 3 0.937546 25.511922 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= 0.937546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634838 17.274816 2 0.655102 17.826219 3 0.937645 25.514628 Converged root to diff. -0.000099 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.860201329162351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0671 % Double Excitation Contribution (+/-): 0.5165 % / 0.4163 % ||T1||/||T2|| : 10.3051 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 | | 0.695758 | | 7 7 | 1 1 | 183 | | 0.695758 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.048830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8932 % Double Excitation Contribution (+/-): 0.2406 % / 0.8662 % ||T1||/||T2|| : 9.4526 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 | | -0.699878 | | 7 7 | 1 1 | 183 | | 0.699878 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.057074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0298 % Double Excitation Contribution (+/-): 98.7514 % / 0.2188 % ||T1||/||T2|| : 0.1020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.058144 | | 3 3 | 1 1 | 97 | | 0.058144 | | 6 6 | 1 1 | 168 | | 0.038946 | | 7 7 | 1 1 | 183 | | 0.038946 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.980737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.020296 Printed all double excitations greater than 0.198968 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= 0.655102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634342 17.261315 2 0.654710 17.815552 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= 0.654710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634341 17.261286 2 0.654708 17.815523 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.143138264514619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0872 % Double Excitation Contribution (+/-): 0.5003 % / 0.4126 % ||T1||/||T2|| : 10.4186 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 | | 0.695821 | | 7 7 | 1 1 | 183 | | 0.695821 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.047730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9189 % Double Excitation Contribution (+/-): 0.2370 % / 0.8441 % ||T1||/||T2|| : 9.5654 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 | | -0.699972 | | 7 7 | 1 1 | 183 | | 0.699972 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.055875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020795 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.634341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634309 17.260428 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.163537630634153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0883 % Double Excitation Contribution (+/-): 0.4995 % / 0.4122 % ||T1||/||T2|| : 10.4253 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 | | 0.695828 | | 7 7 | 1 1 | 183 | | 0.695828 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.047678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019096 ******************************************************************************* -------------------------- 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= 1.137719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3947890356 10.7427561286 2 0.8543196746 23.2472209031 3 0.9808748406 26.6909621490 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.403057659568674 @@ 2 2 -196.943527020554995 @@ 2 3 -196.816971854549138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9340 % Double Excitation Contribution : 5.0660 % ||T1||/||T2|| : 4.3289 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 | | 0.970274 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.049933 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.121690 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.100326 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.047305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194868 Printed all double excitations greater than 0.045016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1622 % Double Excitation Contribution : 99.8378 % ||T1||/||T2|| : 0.0403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.037454 | | 1 2 | 2 1 | 47 | | 0.009968 | | 5 6 | 1 1 | 111 | | 0.008056 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.588567 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.745257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.008055 Printed all double excitations greater than 0.199838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3831 % Double Excitation Contribution : 67.6169 % ||T1||/||T2|| : 0.6920 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 | | 0.553512 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.563593 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.389156 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.338538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.113812 Printed all double excitations greater than 0.164459 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= 0.980875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394330 10.730256 2 0.869407 23.657766 3 0.988044 26.886052 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= 0.988044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394347 10.730724 2 0.868760 23.640163 3 0.987793 26.879216 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= 0.987793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394346 10.730699 2 0.868782 23.640773 3 0.987802 26.879458 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.810044748721225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0651 % Double Excitation Contribution : 4.9349 % ||T1||/||T2|| : 4.3890 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 | | 0.970950 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.049462 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.119357 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.097873 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.046695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195003 Printed all double excitations greater than 0.044429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1664 % Double Excitation Contribution : 99.8336 % ||T1||/||T2|| : 0.0408 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 | | 0.038109 | | 1 2 | 2 1 | 47 | | 0.010322 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.582042 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.747484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.008159 Printed all double excitations greater than 0.199833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8998 % Double Excitation Contribution : 49.1002 % ||T1||/||T2|| : 1.0182 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 | | 0.698756 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.484326 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.325468 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.281040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.142688 Printed all double excitations greater than 0.140143 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= 0.868782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394045 10.722498 2 0.879049 23.920134 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= 0.879049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394067 10.723113 2 0.878201 23.897055 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= 0.878201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394064 10.723034 2 0.878270 23.898935 Converged root to diff. -0.000069 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.919576975504128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1474 % Double Excitation Contribution : 4.8526 % ||T1||/||T2|| : 4.4280 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 | | 0.971374 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.049153 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.117880 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.096334 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.046300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1695 % Double Excitation Contribution : 99.8305 % ||T1||/||T2|| : 0.0412 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 | | 0.038561 | | 1 2 | 2 1 | 47 | | 0.010557 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.577779 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.748920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.008234 Printed all double excitations greater than 0.199830 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393124 10.697446 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393122 10.697383 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.404725104887092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4235 % Double Excitation Contribution : 4.5765 % ||T1||/||T2|| : 4.5663 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 | | 0.972801 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.048039 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.112867 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.091193 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.044893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195370 Printed all double excitations greater than 0.042785 ******************************************************************************* -------------------------- 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= 1.113771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3827906811 10.4162642966 2 0.8391138985 22.8334506870 3 0.8779266420 23.8895991641 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.415056013988618 @@ 2 2 -196.958732796669608 @@ 2 3 -196.919920053115447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4030 % Double Excitation Contribution (+/-): 0.4482 % / 1.1488 % ||T1||/||T2|| : 7.8498 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 | | 0.984987 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.055044 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.042708 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.050849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.025274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0753 % Double Excitation Contribution (+/-): 89.8180 % / 10.1066 % ||T1||/||T2|| : 0.0275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.013028 | | 2 1 | 1 3 | 31 | | -0.009064 | | 5 6 | 1 1 | 111 | | -0.010093 | | 5 6 | 2 1 | 112 | | -0.019056 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.215848 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.212795 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.910273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.005489 Printed all double excitations greater than 0.199925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9797 % Double Excitation Contribution (+/-): 9.7817 % / 88.2386 % ||T1||/||T2|| : 0.1421 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 | | 0.123465 | | 1 2 | 2 1 | 47 | | 0.029914 | | 5 6 | 2 1 | 112 | | 0.055520 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.622886 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.299987 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.350039 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.497745 | | 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | 0.224897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.028140 Printed all double excitations greater than 0.198010 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= 0.877927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382050 10.396112 2 0.859204 23.380143 3 0.896758 24.402016 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= 0.896758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382099 10.397441 2 0.857738 23.340235 3 0.895377 24.364442 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= 0.895377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382104 10.397569 2 0.857846 23.343178 3 0.895478 24.367209 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= 0.895478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382104 10.397587 2 0.857838 23.342961 3 0.895471 24.367009 Converged root to diff. 0.000007 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.902375557620104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4643 % Double Excitation Contribution (+/-): 0.4297 % / 1.1060 % ||T1||/||T2|| : 8.0073 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 | | 0.985302 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.053449 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.041059 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.049205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0759 % Double Excitation Contribution (+/-): 87.9261 % / 11.9981 % ||T1||/||T2|| : 0.0276 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 | | -0.010417 | | 2 1 | 1 3 | 31 | | -0.010121 | | 5 6 | 1 1 | 111 | | -0.009082 | | 5 6 | 2 1 | 112 | | -0.020769 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.216616 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.232759 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.899233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.005509 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3533 % Double Excitation Contribution (+/-): 11.5982 % / 86.0485 % ||T1||/||T2|| : 0.1552 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 | | 0.130729 | | 1 2 | 2 1 | 47 | | 0.032016 | | 5 6 | 2 1 | 112 | | 0.069027 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.619306 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.326196 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.340828 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.491399 | | 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | 0.212921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.030681 Printed all double excitations greater than 0.197633 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= 0.857838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381996 10.394631 2 0.860746 23.422091 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= 0.860746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382014 10.395125 2 0.860524 23.416061 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= 0.860524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382012 10.395087 2 0.860541 23.416521 Converged root to diff. -0.000017 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.937305365626202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4731 % Double Excitation Contribution (+/-): 0.4270 % / 1.0998 % ||T1||/||T2|| : 8.0308 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 | | 0.985348 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.053220 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.040829 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.048968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0765 % Double Excitation Contribution (+/-): 87.6176 % / 12.3059 % ||T1||/||T2|| : 0.0277 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 | | -0.010006 | | 2 1 | 1 3 | 31 | | -0.010304 | | 5 6 | 1 1 | 111 | | -0.008949 | | 5 6 | 2 1 | 112 | | -0.021087 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.216678 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.235861 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.897444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.005531 Printed all double excitations greater than 0.199924 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380945 10.366053 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380941 10.365924 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.416905990872067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5635 % Double Excitation Contribution (+/-): 0.4000 % / 1.0365 % ||T1||/||T2|| : 8.2833 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 | | 0.985816 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.050814 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.038389 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.046505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023971 ******************************************************************************* -------------------------- 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= 1.137719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3947890356 10.7427561286 2 0.8543196746 23.2472209031 3 0.9808748406 26.6909621490 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.403057659568674 @@ 3 2 -196.943527020554939 @@ 3 3 -196.816971854549109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9340 % Double Excitation Contribution : 5.0660 % ||T1||/||T2|| : 4.3289 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 | | 0.970274 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.049933 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.100326 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.121690 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.047305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194868 Printed all double excitations greater than 0.045016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1622 % Double Excitation Contribution : 99.8378 % ||T1||/||T2|| : 0.0403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.037454 | | 1 3 | 2 1 | 55 | | 0.009968 | | 5 7 | 1 1 | 119 | | 0.008056 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.588567 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.745257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.008055 Printed all double excitations greater than 0.199838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3831 % Double Excitation Contribution : 67.6169 % ||T1||/||T2|| : 0.6920 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 | | 0.553512 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.389156 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.563593 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.338538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.113812 Printed all double excitations greater than 0.164459 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= 0.980875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394330 10.730256 2 0.869407 23.657766 3 0.988044 26.886052 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= 0.988044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394347 10.730724 2 0.868760 23.640163 3 0.987793 26.879216 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= 0.987793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394346 10.730699 2 0.868782 23.640773 3 0.987802 26.879458 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.810044748721225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0651 % Double Excitation Contribution : 4.9349 % ||T1||/||T2|| : 4.3890 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 | | 0.970950 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.049462 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.097873 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.119357 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.046695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195003 Printed all double excitations greater than 0.044429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1664 % Double Excitation Contribution : 99.8336 % ||T1||/||T2|| : 0.0408 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 | | 0.038109 | | 1 3 | 2 1 | 55 | | 0.010322 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.582042 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.747484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.008159 Printed all double excitations greater than 0.199833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8998 % Double Excitation Contribution : 49.1002 % ||T1||/||T2|| : 1.0182 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 | | 0.698756 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.325468 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.484326 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.281040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.142688 Printed all double excitations greater than 0.140143 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= 0.868782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394045 10.722498 2 0.879049 23.920134 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= 0.879049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394067 10.723113 2 0.878201 23.897055 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= 0.878201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394064 10.723034 2 0.878270 23.898935 Converged root to diff. -0.000069 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.919576975504071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1474 % Double Excitation Contribution : 4.8526 % ||T1||/||T2|| : 4.4280 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 | | 0.971374 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.049153 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.096334 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.117880 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.046300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1695 % Double Excitation Contribution : 99.8305 % ||T1||/||T2|| : 0.0412 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 | | 0.038561 | | 1 3 | 2 1 | 55 | | 0.010557 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.577779 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.748920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.008234 Printed all double excitations greater than 0.199830 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393124 10.697446 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393122 10.697383 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.404725104887120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4235 % Double Excitation Contribution : 4.5765 % ||T1||/||T2|| : 4.5663 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 | | 0.972801 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.048039 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.091193 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.112867 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.044893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195370 Printed all double excitations greater than 0.042785 ******************************************************************************* -------------------------- 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= 1.113771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3827906811 10.4162642966 2 0.8391138985 22.8334506870 3 0.8779266420 23.8895991641 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.415056013988618 @@ 3 2 -196.958732796669551 @@ 3 3 -196.919920053115447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4030 % Double Excitation Contribution (+/-): 0.4482 % / 1.1488 % ||T1||/||T2|| : 7.8498 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 | | 0.984987 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.050849 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.055044 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.042708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.025274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0753 % Double Excitation Contribution (+/-): 89.8180 % / 10.1066 % ||T1||/||T2|| : 0.0275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.013028 | | 3 1 | 1 3 | 31 | | -0.009064 | | 5 7 | 1 1 | 119 | | -0.010093 | | 5 7 | 2 1 | 120 | | -0.019056 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.212795 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.910273 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.215848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.005489 Printed all double excitations greater than 0.199925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9797 % Double Excitation Contribution (+/-): 9.7817 % / 88.2386 % ||T1||/||T2|| : 0.1421 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 | | 0.123465 | | 1 3 | 2 1 | 55 | | 0.029914 | | 5 7 | 2 1 | 120 | | 0.055520 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.350039 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.622886 | | 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | 0.224897 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.299987 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.497745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.028140 Printed all double excitations greater than 0.198010 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= 0.877927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382050 10.396112 2 0.859204 23.380143 3 0.896758 24.402016 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= 0.896758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382099 10.397441 2 0.857738 23.340235 3 0.895377 24.364442 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= 0.895377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382104 10.397569 2 0.857846 23.343178 3 0.895478 24.367209 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= 0.895478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382104 10.397587 2 0.857838 23.342961 3 0.895471 24.367009 Converged root to diff. 0.000007 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.902375557620104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4643 % Double Excitation Contribution (+/-): 0.4297 % / 1.1060 % ||T1||/||T2|| : 8.0073 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 | | 0.985302 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.049205 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.053449 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.041059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0759 % Double Excitation Contribution (+/-): 87.9261 % / 11.9981 % ||T1||/||T2|| : 0.0276 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 | | -0.010417 | | 3 1 | 1 3 | 31 | | -0.010121 | | 5 7 | 1 1 | 119 | | -0.009082 | | 5 7 | 2 1 | 120 | | -0.020769 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.232759 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.899233 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.216616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.005509 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3533 % Double Excitation Contribution (+/-): 11.5982 % / 86.0485 % ||T1||/||T2|| : 0.1552 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 | | 0.130729 | | 1 3 | 2 1 | 55 | | 0.032016 | | 5 7 | 2 1 | 120 | | 0.069027 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.340828 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.619306 | | 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | 0.212921 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.326196 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.491399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.030681 Printed all double excitations greater than 0.197633 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= 0.857838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381996 10.394631 2 0.860746 23.422091 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= 0.860746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382014 10.395125 2 0.860524 23.416061 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= 0.860524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382012 10.395087 2 0.860541 23.416521 Converged root to diff. -0.000017 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.937305365626173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4731 % Double Excitation Contribution (+/-): 0.4270 % / 1.0998 % ||T1||/||T2|| : 8.0308 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 | | 0.985348 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.048968 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.053220 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.040829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0765 % Double Excitation Contribution (+/-): 87.6176 % / 12.3059 % ||T1||/||T2|| : 0.0277 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 | | -0.010006 | | 3 1 | 1 3 | 31 | | -0.010304 | | 5 7 | 1 1 | 119 | | -0.008949 | | 5 7 | 2 1 | 120 | | -0.021087 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.235861 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.897444 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.216678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.005531 Printed all double excitations greater than 0.199924 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380945 10.366053 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380941 10.365924 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.416905990872095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5635 % Double Excitation Contribution (+/-): 0.4000 % / 1.0365 % ||T1||/||T2|| : 8.2833 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 | | 0.985816 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.046505 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.050814 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.038389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023971 ******************************************************************************* -------------------------- 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= 1.114832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6699960437 18.2315197653 2 0.6704305898 18.2433443653 3 0.8491267913 23.1059153606 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.127850651395420 @@ 4 2 -197.127416105327967 @@ 4 3 -196.948719903848286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0831 % Double Excitation Contribution : 3.9169 % ||T1||/||T2|| : 4.9528 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 | | 0.690767 | | 7 6 | 1 1 | 71 | | -0.690767 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.064917 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.064917 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.064917 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.064917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196044 Printed all double excitations greater than 0.039582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6467 % Double Excitation Contribution : 4.3533 % ||T1||/||T2|| : 4.6874 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 | | 0.689597 | | 7 6 | 1 1 | 71 | | 0.689597 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.074128 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.065988 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.065988 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.074128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195598 Printed all double excitations greater than 0.041729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0427 % Double Excitation Contribution : 99.9573 % ||T1||/||T2|| : 0.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.013623 | | 3 2 | 1 1 | 25 | | 0.013623 | | 6 7 | 1 1 | 86 | | 0.004987 | | 7 6 | 1 1 | 71 | | 0.004987 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.841133 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.309807 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.309807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.004134 Printed all double excitations greater than 0.199957 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= 0.849127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669611 18.221029 2 0.670137 18.235359 3 0.869773 23.667741 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= 0.869773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669639 18.221795 2 0.670159 18.235950 3 0.868316 23.628087 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= 0.868316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669636 18.221729 2 0.670157 18.235896 3 0.868420 23.630907 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= 0.868420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669636 18.221733 2 0.670157 18.235900 3 0.868413 23.630706 Converged root to diff. 0.000007 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.929434187811779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1773 % Double Excitation Contribution : 3.8227 % ||T1||/||T2|| : 5.0159 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 | | 0.691108 | | 7 6 | 1 1 | 71 | | -0.691108 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.063720 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.063720 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.063720 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.063720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196140 Printed all double excitations greater than 0.039104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7524 % Double Excitation Contribution : 4.2476 % ||T1||/||T2|| : 4.7479 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 | | 0.689981 | | 7 6 | 1 1 | 71 | | 0.689981 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.072941 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.064921 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.064921 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.072941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195706 Printed all double excitations greater than 0.041219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0453 % Double Excitation Contribution : 99.9547 % ||T1||/||T2|| : 0.0213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.014279 | | 3 2 | 1 1 | 25 | | 0.014279 | | 6 7 | 1 1 | 86 | | 0.004398 | | 7 6 | 1 1 | 71 | | 0.004398 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.839367 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.310718 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.310718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.004257 Printed all double excitations greater than 0.199955 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= 0.670157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669393 18.215113 2 0.669969 18.230793 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= 0.669969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669393 18.215106 2 0.669969 18.230786 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.127877600646457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2410 % Double Excitation Contribution : 3.7590 % ||T1||/||T2|| : 5.0599 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 | | 0.691340 | | 7 6 | 1 1 | 71 | | -0.691340 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.062888 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.062888 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.062888 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.062888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196205 Printed all double excitations greater than 0.038776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8236 % Double Excitation Contribution : 4.1764 % ||T1||/||T2|| : 4.7900 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 | | 0.690239 | | 7 6 | 1 1 | 71 | | 0.690239 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.072120 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.064166 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.064166 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.072120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.195779 Printed all double excitations greater than 0.040873 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.669393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669392 18.215082 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.128454711399172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2410 % Double Excitation Contribution : 3.7590 % ||T1||/||T2|| : 5.0599 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 | | 0.691340 | | 7 6 | 1 1 | 71 | | -0.691340 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.062888 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.062888 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.062888 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.062888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196205 Printed all double excitations greater than 0.038776 ******************************************************************************* -------------------------- 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= 1.205150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6555760187 17.8391309225 2 0.6697106171 18.2237529106 3 0.7896440805 21.4873084649 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.142270676475050 @@ 4 2 -197.128136078062028 @@ 4 3 -197.008202614583809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8623 % Double Excitation Contribution (+/-): 0.2445 % / 0.8932 % ||T1||/||T2|| : 9.3218 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 | | 0.699766 | | 7 6 | 1 1 | 71 | | 0.699766 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.031786 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.026701 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.026701 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.031786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7044 % Double Excitation Contribution (+/-): 0.2529 % / 1.0427 % ||T1||/||T2|| : 8.7285 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 | | -0.700188 | | 7 6 | 1 1 | 71 | | 0.700188 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.036642 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.026977 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.026977 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.036642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0361 % Double Excitation Contribution (+/-): 0.0838 % / 99.8802 % ||T1||/||T2|| : 0.0190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.009073 | | 3 2 | 1 1 | 25 | | 0.009073 | | 6 7 | 1 1 | 86 | | -0.009470 | | 7 6 | 1 1 | 71 | | 0.009470 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.846860 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.306617 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.306617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.003799 Printed all double excitations greater than 0.199964 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= 0.789644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654885 17.820331 2 0.669201 18.209873 3 0.824697 22.441136 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= 0.824697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654931 17.821585 2 0.669240 18.210942 3 0.822164 22.372224 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= 0.822164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654923 17.821375 2 0.669232 18.210739 3 0.822349 22.377264 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= 0.822349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654924 17.821390 2 0.669233 18.210754 3 0.822336 22.376896 Converged root to diff. 0.000014 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.975510881641327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9045 % Double Excitation Contribution (+/-): 0.2391 % / 0.8564 % ||T1||/||T2|| : 9.5017 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 | | 0.699919 | | 7 6 | 1 1 | 71 | | 0.699919 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.030770 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.025779 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.025779 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.030770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7572 % Double Excitation Contribution (+/-): 0.2468 % / 0.9959 % ||T1||/||T2|| : 8.9144 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 | | -0.700379 | | 7 6 | 1 1 | 71 | | 0.700379 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.035620 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.026212 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.026212 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.035620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0299 % Double Excitation Contribution (+/-): 0.0961 % / 99.8741 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.009786 | | 3 2 | 1 1 | 25 | | 0.009786 | | 6 7 | 1 1 | 86 | | -0.006714 | | 7 6 | 1 1 | 71 | | 0.006714 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.844380 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.308241 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.308241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.003456 Printed all double excitations greater than 0.199970 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= 0.669233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654724 17.815954 2 0.669080 18.206582 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= 0.669080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654724 17.815942 2 0.669079 18.206571 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.128767495438382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9176 % Double Excitation Contribution (+/-): 0.2372 % / 0.8452 % ||T1||/||T2|| : 9.5598 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 | | 0.699968 | | 7 6 | 1 1 | 71 | | 0.699968 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.030444 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.025479 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.025479 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.030444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7739 % Double Excitation Contribution (+/-): 0.2448 % / 0.9813 % ||T1||/||T2|| : 8.9753 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 | | -0.700439 | | 7 6 | 1 1 | 71 | | 0.700439 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.035278 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.025939 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.025939 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.035278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022146 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.654724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654708 17.815517 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.143138481436466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9187 % Double Excitation Contribution (+/-): 0.2370 % / 0.8443 % ||T1||/||T2|| : 9.5647 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 | | 0.699973 | | 7 6 | 1 1 | 71 | | 0.699973 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.030425 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.025463 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.025463 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.030425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020797 ******************************************************************************* -------------------------- 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= 1.096881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4196225947 11.4185116466 2 0.4407049805 11.9921925483 3 0.9438791485 25.6842581581 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.378224100467094 @@ 5 2 -197.357141714607963 @@ 5 3 -196.853967546613461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7449 % Double Excitation Contribution : 4.2551 % ||T1||/||T2|| : 4.7436 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 | | -0.690196 | | 3 7 | 1 1 | 184 | | 0.690196 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.053497 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.082542 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.053497 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.082542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3417 % Double Excitation Contribution : 4.6583 % ||T1||/||T2|| : 4.5241 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 | | 0.689295 | | 3 7 | 1 1 | 184 | | 0.689295 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.064818 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.082783 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.064818 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.082783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9499 % Double Excitation Contribution : 99.0501 % ||T1||/||T2|| : 0.0979 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 | | 0.065253 | | 5 1 | 1 3 | 57 | | -0.069604 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.615272 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.286372 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.615272 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.286372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.019492 Printed all double excitations greater than 0.199048 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= 0.943879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419231 11.407853 2 0.440274 11.980468 3 0.957203 26.046830 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= 0.957203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419264 11.408750 2 0.440310 11.981452 3 0.956110 26.017080 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= 0.956110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419261 11.408663 2 0.440307 11.981352 3 0.956200 26.019535 Converged root to diff. -0.000090 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.841646358507347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8197 % Double Excitation Contribution : 4.1803 % ||T1||/||T2|| : 4.7876 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 | | -0.690465 | | 3 7 | 1 1 | 184 | | 0.690465 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.052419 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.081455 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.052419 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.081455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195775 Printed all double excitations greater than 0.040892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4336 % Double Excitation Contribution : 4.5664 % ||T1||/||T2|| : 4.5716 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 | | 0.689626 | | 3 7 | 1 1 | 184 | | 0.689626 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.063536 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.081573 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.063536 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.081573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0790 % Double Excitation Contribution : 98.9210 % ||T1||/||T2|| : 0.1044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | 0.068461 | | 5 1 | 1 3 | 57 | | -0.075439 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.614074 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.286382 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.614074 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.286382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.020775 Printed all double excitations greater than 0.198918 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= 0.440307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418280 11.381991 2 0.439246 11.952501 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= 0.439246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418278 11.381932 2 0.439244 11.952434 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 -197.358602807384358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0259 % Double Excitation Contribution : 3.9741 % ||T1||/||T2|| : 4.9156 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 | | -0.691211 | | 3 7 | 1 1 | 184 | | 0.691211 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.049507 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.078414 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.049507 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.078414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195986 Printed all double excitations greater than 0.039870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6838 % Double Excitation Contribution : 4.3162 % ||T1||/||T2|| : 4.7083 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 | | 0.690527 | | 3 7 | 1 1 | 184 | | 0.690527 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.060068 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.078230 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.060068 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.078230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195636 Printed all double excitations greater than 0.041551 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418247 11.381075 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.379599889110864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0328 % Double Excitation Contribution : 3.9672 % ||T1||/||T2|| : 4.9200 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 | | -0.691236 | | 3 7 | 1 1 | 184 | | 0.691236 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.049410 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.078313 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.049410 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.078313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195993 Printed all double excitations greater than 0.039836 ******************************************************************************* -------------------------- 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= 1.066464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3928029929 10.6887131580 2 0.4113955126 11.1946413543 3 0.9187083643 24.9993262771 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.405043702255256 @@ 5 2 -197.386451182579663 @@ 5 3 -196.879138330861423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8065 % Double Excitation Contribution (+/-): 0.3716 % / 0.8218 % ||T1||/||T2|| : 9.0989 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 | | 0.698210 | | 3 7 | 1 1 | 184 | | 0.698210 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.027542 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.026635 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.032630 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.026635 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.032630 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.027542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7066 % Double Excitation Contribution (+/-): 0.3209 % / 0.9725 % ||T1||/||T2|| : 8.7359 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 | | 0.700101 | | 3 7 | 1 1 | 184 | | -0.700101 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.023410 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.033053 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.032983 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.033053 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.032983 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.023410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2329 % Double Excitation Contribution (+/-): 0.0646 % / 97.7025 % ||T1||/||T2|| : 0.1511 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 | | -0.096465 | | 1 5 | 2 2 | 143 | | -0.031637 | | 5 1 | 1 3 | 57 | | -0.108104 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.673796 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.673796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.029886 Printed all double excitations greater than 0.197755 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= 0.918708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392353 10.676462 2 0.410979 11.183305 3 0.931370 25.343874 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= 0.931370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392387 10.677397 2 0.411010 11.184152 3 0.930345 25.315963 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= 0.930345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392382 10.677256 2 0.411005 11.184011 3 0.930427 25.318195 Converged root to diff. -0.000082 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.867420108993343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8283 % Double Excitation Contribution (+/-): 0.3642 % / 0.8075 % ||T1||/||T2|| : 9.1838 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 | | 0.698285 | | 3 7 | 1 1 | 184 | | 0.698285 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.027020 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.026149 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.032152 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.026149 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.032152 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.027020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7300 % Double Excitation Contribution (+/-): 0.3148 % / 0.9551 % ||T1||/||T2|| : 8.8172 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 | | 0.700183 | | 3 7 | 1 1 | 184 | | -0.700183 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.022913 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.032505 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.032488 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.032505 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.032488 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.022913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4353 % Double Excitation Contribution (+/-): 0.0669 % / 97.4979 % ||T1||/||T2|| : 0.1580 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 | | -0.099129 | | 1 5 | 2 2 | 143 | | -0.033554 | | 5 1 | 1 3 | 57 | | -0.114238 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.672426 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.672426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.031211 Printed all double excitations greater than 0.197550 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= 0.411005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391198 10.645027 2 0.409914 11.154335 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= 0.409914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391194 10.644923 2 0.409910 11.154230 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.387936258024098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8898 % Double Excitation Contribution (+/-): 0.3433 % / 0.7669 % ||T1||/||T2|| : 9.4380 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 | | 0.698503 | | 3 7 | 1 1 | 184 | | 0.698503 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.025555 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.024790 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.030787 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.024790 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.030787 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.025555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7967 % Double Excitation Contribution (+/-): 0.2977 % / 0.9057 % ||T1||/||T2|| : 9.0611 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 | | 0.700424 | | 3 7 | 1 1 | 184 | | -0.700424 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.030960 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.031072 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.030960 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.031072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021939 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391164 10.644108 Converged root to diff. 0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.406682917676847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8915 % Double Excitation Contribution (+/-): 0.3427 % / 0.7657 % ||T1||/||T2|| : 9.4454 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 | | 0.698510 | | 3 7 | 1 1 | 184 | | 0.698510 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.025520 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.024756 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.030751 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.024756 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.030751 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.025520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021057 ******************************************************************************* -------------------------- 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= 1.089285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3914895597 10.6529728226 2 0.5372950316 14.6205415395 3 0.9436773552 25.6787670829 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.406357135454584 @@ 6 2 -197.260551663513127 @@ 6 3 -196.854169339921214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8268 % Double Excitation Contribution : 4.1732 % ||T1||/||T2|| : 4.7919 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 | | 0.956657 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.047231 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.078543 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.099883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2849 % Double Excitation Contribution : 4.7151 % ||T1||/||T2|| : 4.4954 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 | | 0.953268 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.107477 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.044879 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.087999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195228 Printed all double excitations greater than 0.043429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1426 % Double Excitation Contribution : 99.8574 % ||T1||/||T2|| : 0.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 114 | | 0.026665 | | 4 7 | 1 1 | 139 | | -0.026666 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.476676 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.476691 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.476679 | | 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | -0.476680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.007553 Printed all double excitations greater than 0.199857 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= 0.943677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391158 10.643944 2 0.536991 14.612261 3 0.957531 26.055747 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= 0.957531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391188 10.644778 2 0.537019 14.613041 3 0.956286 26.021871 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= 0.956286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391185 10.644686 2 0.537016 14.612942 3 0.956399 26.024932 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= 0.956399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391185 10.644694 2 0.537016 14.612951 3 0.956389 26.024656 Converged root to diff. 0.000010 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.841458173935024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8926 % Double Excitation Contribution : 4.1074 % ||T1||/||T2|| : 4.8318 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 | | 0.956941 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.046851 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.077186 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.098557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3752 % Double Excitation Contribution : 4.6248 % ||T1||/||T2|| : 4.5412 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 | | 0.953668 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.106059 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.044473 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.086546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1696 % Double Excitation Contribution : 99.8304 % ||T1||/||T2|| : 0.0412 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 | | 0.029079 | | 4 7 | 1 1 | 139 | | -0.029081 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.475892 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.475914 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.475878 | | 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | -0.475894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.008236 Printed all double excitations greater than 0.199830 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= 0.537016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390454 10.624795 2 0.536315 14.593875 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= 0.536315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390453 10.624757 2 0.536313 14.593832 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.261533202714133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0559 % Double Excitation Contribution : 3.9441 % ||T1||/||T2|| : 4.9350 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 | | 0.957650 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.045854 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.073840 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.095240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196016 Printed all double excitations greater than 0.039720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5954 % Double Excitation Contribution : 4.4046 % ||T1||/||T2|| : 4.6587 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 | | 0.954646 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.102458 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.043405 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.082901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041974 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390258 10.619450 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390257 10.619441 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.407589416158402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1008 % Double Excitation Contribution : 3.8992 % ||T1||/||T2|| : 4.9645 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 | | 0.957868 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.045569 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.072925 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.094322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196062 Printed all double excitations greater than 0.039493 ******************************************************************************* -------------------------- 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= 1.070695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3758828768 10.2282933793 2 0.5347195091 14.5504580054 3 0.8929706007 24.2989661048 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.421963818304164 @@ 6 2 -197.263127186078407 @@ 6 3 -196.904876094397622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7377 % Double Excitation Contribution (+/-): 0.3389 % / 0.9234 % ||T1||/||T2|| : 8.8444 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 | | 0.974365 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.032594 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.040151 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.045727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4877 % Double Excitation Contribution (+/-): 0.4096 % / 1.1027 % ||T1||/||T2|| : 8.0701 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 | | 0.973466 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.050714 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.037748 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.044935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3402 % Double Excitation Contribution (+/-): 0.2017 % / 99.4581 % ||T1||/||T2|| : 0.0584 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 | | 0.024706 | | 1 6 | 2 1 | 113 | | -0.030630 | | 1 6 | 3 1 | 114 | | 0.028969 | | 4 7 | 1 1 | 139 | | 0.028969 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.565090 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.753420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.011665 Printed all double excitations greater than 0.199660 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= 0.892971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375439 10.216211 2 0.534312 14.539357 3 0.910285 24.770114 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= 0.910285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375476 10.217216 2 0.534342 14.540196 3 0.908713 24.727328 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= 0.908713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375469 10.217020 2 0.534334 14.539972 3 0.908856 24.731232 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= 0.908856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375469 10.217038 2 0.534335 14.539992 3 0.908843 24.730876 Converged root to diff. 0.000013 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.889003695633050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7629 % Double Excitation Contribution (+/-): 0.3319 % / 0.9052 % ||T1||/||T2|| : 8.9349 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 | | 0.974470 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.031804 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.039369 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.044933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5258 % Double Excitation Contribution (+/-): 0.3978 % / 1.0764 % ||T1||/||T2|| : 8.1752 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 | | 0.973622 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.049853 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.036886 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.044059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3335 % Double Excitation Contribution (+/-): 1.0481 % / 98.6184 % ||T1||/||T2|| : 0.0578 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 | | 0.022911 | | 1 6 | 2 1 | 113 | | -0.030028 | | 1 6 | 3 1 | 114 | | 0.029343 | | 4 7 | 1 1 | 139 | | 0.029343 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.543089 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.757857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.011549 Printed all double excitations greater than 0.199666 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= 0.534335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374743 10.197276 2 0.533649 14.521332 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= 0.533649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374741 10.197211 2 0.533646 14.521256 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.264200338185162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8084 % Double Excitation Contribution (+/-): 0.3194 % / 0.8722 % ||T1||/||T2|| : 9.1061 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 | | 0.974665 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.030416 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.037956 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.043501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5933 % Double Excitation Contribution (+/-): 0.3776 % / 1.0291 % ||T1||/||T2|| : 8.3717 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 | | 0.973901 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.048277 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.035331 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.042472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023721 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374499 10.190648 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374499 10.190628 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.423348010821059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8240 % Double Excitation Contribution (+/-): 0.3151 % / 0.8609 % ||T1||/||T2|| : 9.1669 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 | | 0.974740 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.029939 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.037472 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.043005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021689 ******************************************************************************* -------------------------- 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= 1.089285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3914895597 10.6529728226 2 0.5372950316 14.6205415393 3 0.9436773552 25.6787670818 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.406357135453419 @@ 7 2 -197.260551663522222 @@ 7 3 -196.854169339959810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8268 % Double Excitation Contribution : 4.1732 % ||T1||/||T2|| : 4.7919 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 | | 0.956657 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.078543 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.047231 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.099883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2849 % Double Excitation Contribution : 4.7151 % ||T1||/||T2|| : 4.4954 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 | | 0.953268 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.044879 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.087999 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.107477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195228 Printed all double excitations greater than 0.043429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1426 % Double Excitation Contribution : 99.8574 % ||T1||/||T2|| : 0.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 122 | | 0.026665 | | 4 6 | 1 1 | 112 | | 0.026667 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.476708 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.476667 | | 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | 0.476679 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.476673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.007553 Printed all double excitations greater than 0.199857 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= 0.943677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391158 10.643944 2 0.536991 14.612261 3 0.957531 26.055747 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= 0.957531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391188 10.644778 2 0.537019 14.613041 3 0.956286 26.021871 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= 0.956286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391185 10.644686 2 0.537016 14.612942 3 0.956399 26.024932 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= 0.956399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391185 10.644694 2 0.537016 14.612951 3 0.956389 26.024655 Converged root to diff. 0.000010 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.841458182421007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8926 % Double Excitation Contribution : 4.1074 % ||T1||/||T2|| : 4.8318 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 | | 0.956941 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.077186 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.046851 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.098557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3752 % Double Excitation Contribution : 4.6248 % ||T1||/||T2|| : 4.5412 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 | | 0.953668 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.044473 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.086546 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.106059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1695 % Double Excitation Contribution : 99.8305 % ||T1||/||T2|| : 0.0412 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 | | 0.029073 | | 4 6 | 1 1 | 112 | | 0.029077 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.475950 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.475885 | | 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | 0.475890 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.475836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.008235 Printed all double excitations greater than 0.199830 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= 0.537016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390454 10.624795 2 0.536315 14.593875 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= 0.536315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390453 10.624757 2 0.536313 14.593832 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.261533202712769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0559 % Double Excitation Contribution : 3.9441 % ||T1||/||T2|| : 4.9350 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 | | 0.957650 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.073840 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.045854 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.095240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196016 Printed all double excitations greater than 0.039720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5954 % Double Excitation Contribution : 4.4046 % ||T1||/||T2|| : 4.6587 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 | | 0.954646 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.043405 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.082901 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.102458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041974 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390258 10.619450 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390257 10.619441 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.407589416158373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1008 % Double Excitation Contribution : 3.8992 % ||T1||/||T2|| : 4.9645 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 | | 0.957868 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.072925 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.045569 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.094322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196062 Printed all double excitations greater than 0.039493 ******************************************************************************* -------------------------- 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= 1.070695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3758828768 10.2282933794 2 0.5347195090 14.5504580052 3 0.8929706007 24.2989661048 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.421963818300497 @@ 7 2 -197.263127186088269 @@ 7 3 -196.904876094397025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7377 % Double Excitation Contribution (+/-): 0.3389 % / 0.9234 % ||T1||/||T2|| : 8.8444 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 | | 0.974365 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.032594 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.040151 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.045727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4877 % Double Excitation Contribution (+/-): 0.4096 % / 1.1027 % ||T1||/||T2|| : 8.0701 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 | | 0.973466 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.037748 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.044935 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.050714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3402 % Double Excitation Contribution (+/-): 0.2017 % / 99.4581 % ||T1||/||T2|| : 0.0584 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 | | 0.024706 | | 1 7 | 2 1 | 121 | | -0.030630 | | 1 7 | 3 1 | 122 | | -0.028967 | | 4 6 | 1 1 | 112 | | 0.028971 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.565112 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.753398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.011665 Printed all double excitations greater than 0.199660 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= 0.892971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375439 10.216211 2 0.534312 14.539357 3 0.910285 24.770114 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= 0.910285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375476 10.217216 2 0.534342 14.540196 3 0.908713 24.727329 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= 0.908713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375469 10.217020 2 0.534334 14.539972 3 0.908856 24.731232 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= 0.908856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375469 10.217038 2 0.534335 14.539992 3 0.908843 24.730876 Converged root to diff. 0.000013 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.889003694657475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7629 % Double Excitation Contribution (+/-): 0.3319 % / 0.9052 % ||T1||/||T2|| : 8.9349 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 | | 0.974470 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.031804 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.039369 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.044933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5258 % Double Excitation Contribution (+/-): 0.3978 % / 1.0764 % ||T1||/||T2|| : 8.1752 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 | | 0.973622 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.036886 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.044059 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.049853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3335 % Double Excitation Contribution (+/-): 1.0480 % / 98.6185 % ||T1||/||T2|| : 0.0578 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 | | 0.022911 | | 1 7 | 2 1 | 121 | | -0.030028 | | 1 7 | 3 1 | 122 | | -0.029343 | | 4 6 | 1 1 | 112 | | 0.029343 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.543091 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.757856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.011549 Printed all double excitations greater than 0.199666 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= 0.534335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374743 10.197276 2 0.533649 14.521332 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= 0.533649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374741 10.197211 2 0.533646 14.521256 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.264200338181155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8084 % Double Excitation Contribution (+/-): 0.3194 % / 0.8722 % ||T1||/||T2|| : 9.1061 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 | | 0.974665 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.030416 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.037956 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.043501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5933 % Double Excitation Contribution (+/-): 0.3776 % / 1.0291 % ||T1||/||T2|| : 8.3717 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 | | 0.973901 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.035331 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.042472 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.048277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023721 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374499 10.190648 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374499 10.190628 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.423348010820689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8240 % Double Excitation Contribution (+/-): 0.3151 % / 0.8609 % ||T1||/||T2|| : 9.1669 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 | | 0.974740 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.029939 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.037472 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.043005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021689 ******************************************************************************* -------------------------- 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= 1.194554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4199070269 11.4262514410 2 0.4252665413 11.5720912474 3 0.8915595127 24.2605684449 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.377939668248587 @@ 8 2 -197.372580153816330 @@ 8 3 -196.906287182477342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6856 % Double Excitation Contribution : 4.3144 % ||T1||/||T2|| : 4.7094 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 | | 0.689982 | | 3 6 | 1 1 | 71 | | 0.689982 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.073185 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.064553 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.064553 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.073185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195638 Printed all double excitations greater than 0.041542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8399 % Double Excitation Contribution : 4.1601 % ||T1||/||T2|| : 4.7998 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 | | 0.690447 | | 3 6 | 1 1 | 71 | | -0.690447 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.073467 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.062163 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.062163 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.073467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195796 Printed all double excitations greater than 0.040793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0116 % Double Excitation Contribution : 99.9884 % ||T1||/||T2|| : 0.0108 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 | | -0.005435 | | 2 7 | 2 1 | 87 | | -0.002389 | | 2 7 | 3 1 | 88 | | -0.004211 | | 3 6 | 1 1 | 71 | | -0.005435 | | 3 6 | 2 1 | 72 | | -0.002389 | | 3 6 | 3 1 | 73 | | -0.004211 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.621908 | | 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.289493 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.621904 | | 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.289493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.002152 Printed all double excitations greater than 0.199988 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= 0.891560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419111 11.404598 2 0.424443 11.549678 3 0.921035 25.062649 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= 0.921035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419180 11.406460 2 0.424514 11.551605 3 0.918487 24.993314 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= 0.918487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419172 11.406262 2 0.424506 11.551397 3 0.918710 24.999374 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= 0.918710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419173 11.406279 2 0.424507 11.551415 3 0.918691 24.998844 Converged root to diff. 0.000019 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.879156036237532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8374 % Double Excitation Contribution : 4.1626 % ||T1||/||T2|| : 4.7983 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 | | 0.690530 | | 3 6 | 1 1 | 71 | | 0.690530 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.070999 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.062362 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.062362 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.070999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195793 Printed all double excitations greater than 0.040805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9889 % Double Excitation Contribution : 4.0111 % ||T1||/||T2|| : 4.8919 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 | | 0.690985 | | 3 6 | 1 1 | 71 | | -0.690985 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.071266 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.059948 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.059948 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.071266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0099 % Double Excitation Contribution : 99.9901 % ||T1||/||T2|| : 0.0100 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 | | -0.004496 | | 2 7 | 2 1 | 87 | | -0.002518 | | 2 7 | 3 1 | 88 | | -0.004239 | | 3 6 | 1 1 | 71 | | -0.004496 | | 3 6 | 2 1 | 72 | | -0.002518 | | 3 6 | 3 1 | 73 | | -0.004239 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.620048 | | 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.290400 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.620041 | | 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.290399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199990 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= 0.424507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418257 11.381348 2 0.423556 11.525554 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= 0.423556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418255 11.381296 2 0.423554 11.525499 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.374292398399291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0309 % Double Excitation Contribution : 3.9691 % ||T1||/||T2|| : 4.9188 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 | | 0.691230 | | 3 6 | 1 1 | 71 | | 0.691230 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.068201 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.059574 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.059574 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.068201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195991 Printed all double excitations greater than 0.039845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1788 % Double Excitation Contribution : 3.8212 % ||T1||/||T2|| : 5.0169 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 | | 0.691672 | | 3 6 | 1 1 | 71 | | -0.691672 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.068436 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.057149 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.057149 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.068436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039096 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418244 11.381004 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.379602490624791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0309 % Double Excitation Contribution : 3.9691 % ||T1||/||T2|| : 4.9188 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 | | 0.691230 | | 3 6 | 1 1 | 71 | | 0.691230 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.068201 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.059574 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.059574 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.068201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195991 Printed all double excitations greater than 0.039845 ******************************************************************************* -------------------------- 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= 1.147328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4116509152 11.2015912139 2 0.4268264586 11.6145387566 3 0.8276303217 22.5209666674 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.386195779932137 @@ 8 2 -197.371020236507718 @@ 8 3 -196.970216373438177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6909 % Double Excitation Contribution (+/-): 0.3250 % / 0.9841 % ||T1||/||T2|| : 8.6828 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 | | 0.700045 | | 3 6 | 1 1 | 71 | | 0.700045 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.023741 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.035056 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.023741 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.031668 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.031668 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.035056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6053 % Double Excitation Contribution (+/-): 0.3487 % / 1.0460 % ||T1||/||T2|| : 8.4083 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 | | 0.700397 | | 3 6 | 1 1 | 71 | | -0.700397 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.024054 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.035154 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.024054 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.032887 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.032887 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.035154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0299 % Double Excitation Contribution (+/-): 98.6245 % / 1.3456 % ||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 | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.011896 | | 3 6 | 1 1 | 71 | | -0.011896 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.967402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.003459 Printed all double excitations greater than 0.199970 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= 0.827630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410749 11.177056 2 0.425999 11.592029 3 0.860942 23.427435 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= 0.860942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410834 11.179353 2 0.426075 11.594077 3 0.857880 23.344101 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= 0.857880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410819 11.178952 2 0.426060 11.593676 3 0.858165 23.351856 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= 0.858165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410820 11.178989 2 0.426061 11.593713 3 0.858138 23.351135 Converged root to diff. 0.000026 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.939708243659567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7409 % Double Excitation Contribution (+/-): 0.3120 % / 0.9471 % ||T1||/||T2|| : 8.8556 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 | | 0.700223 | | 3 6 | 1 1 | 71 | | 0.700223 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.022687 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.033963 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.022687 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.030553 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.030553 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.033963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6595 % Double Excitation Contribution (+/-): 0.3344 % / 1.0061 % ||T1||/||T2|| : 8.5790 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 | | 0.700590 | | 3 6 | 1 1 | 71 | | -0.700590 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.034031 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.031756 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.031756 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.034031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0223 % Double Excitation Contribution (+/-): 98.4518 % / 1.5259 % ||T1||/||T2|| : 0.0149 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 | | 0.010157 | | 3 6 | 1 1 | 71 | | -0.010157 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.964399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.002984 Printed all double excitations greater than 0.199978 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= 0.426061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409936 11.154937 2 0.425248 11.571584 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= 0.425248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409934 11.154858 2 0.425250 11.571642 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.372596652172859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7951 % Double Excitation Contribution (+/-): 0.2981 % / 0.9068 % ||T1||/||T2|| : 9.0550 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 | | 0.700418 | | 3 6 | 1 1 | 71 | | 0.700418 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.032763 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.029340 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.029340 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.032763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7183 % Double Excitation Contribution (+/-): 0.3192 % / 0.9625 % ||T1||/||T2|| : 8.7760 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 | | 0.700801 | | 3 6 | 1 1 | 71 | | -0.700801 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.032797 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.030513 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.030513 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.032797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022643 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409914 11.154336 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.387932383579340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7966 % Double Excitation Contribution (+/-): 0.2977 % / 0.9057 % ||T1||/||T2|| : 9.0609 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 | | 0.700424 | | 3 6 | 1 1 | 71 | | 0.700424 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.032733 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.029309 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.029309 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.032733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021940 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.1734811764 Total MP2 energy: -197.7829502159 Total CC2 energy: -197.7850002686 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6664313 | 18.13452 | 146264.757 | 97.59 | | ^1Ag | 2 | 0.7521395 | 20.46676 | 165075.530 | 96.47 | | ^1Ag | 3 | 1.1353113 | 30.89339 | 249172.036 | 96.07 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6296261 | 17.13300 | 138186.947 | 99.21 | | ^3Ag | 2 | 0.6501624 | 17.69182 | 142694.155 | 99.10 | | ^3Ag | 3 | 1.0661355 | 29.01102 | 233989.696 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3814017 | 10.37847 | 83707.999 | 96.21 | | ^1B3u | 2 | 0.9948411 | 27.07100 | 218342.374 | 96.45 | | ^1B3u | 3 | 1.1318470 | 30.79912 | 248411.693 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3694255 | 10.05258 | 81079.535 | 98.74 | | ^3B3u | 2 | 0.9726909 | 26.46826 | 213480.968 | 98.90 | | ^3B3u | 3 | 1.1220140 | 30.53155 | 246253.613 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3814017 | 10.37847 | 83707.999 | 96.21 | | ^1B2u | 2 | 0.9948411 | 27.07100 | 218342.374 | 96.45 | | ^1B2u | 3 | 1.1318470 | 30.79912 | 248411.693 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3694255 | 10.05258 | 81079.535 | 98.74 | | ^3B2u | 2 | 0.9726909 | 26.46826 | 213480.968 | 98.90 | | ^3B2u | 3 | 1.1220140 | 30.53155 | 246253.613 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6650244 | 18.09624 | 145955.992 | 97.15 | | ^1B1g | 2 | 0.6664312 | 18.13451 | 146264.737 | 96.87 | | ^1B1g | 3 | 1.3088695 | 35.61615 | 287263.655 | 93.69 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6501626 | 17.69182 | 142694.199 | 99.10 | | ^3B1g | 2 | 0.6650306 | 18.09640 | 145957.344 | 99.00 | | ^3B1g | 3 | 1.3017375 | 35.42208 | 285698.356 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4118698 | 11.20755 | 90394.982 | 96.89 | | ^1B1u | 2 | 0.4316276 | 11.74518 | 94731.310 | 96.58 | | ^1B1u | 3 | 1.0844682 | 29.50988 | 238013.255 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3847872 | 10.47059 | 84451.025 | 99.06 | | ^3B1u | 2 | 0.4030741 | 10.96820 | 88464.534 | 98.98 | | ^3B1u | 3 | 1.0574648 | 28.77508 | 232086.705 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3849628 | 10.47537 | 84489.563 | 96.95 | | ^1B2g | 2 | 0.5284059 | 14.37866 | 115971.699 | 96.54 | | ^1B2g | 3 | 1.0927761 | 29.73595 | 239836.620 | 97.88 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3689801 | 10.04046 | 80981.766 | 99.02 | | ^3B2g | 2 | 0.5256181 | 14.30280 | 115359.837 | 98.83 | | ^3B2g | 3 | 1.0732262 | 29.20397 | 235545.916 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3849629 | 10.47537 | 84489.581 | 96.95 | | ^1B3g | 2 | 0.5284061 | 14.37866 | 115971.738 | 96.54 | | ^1B3g | 3 | 1.0927761 | 29.73595 | 239836.622 | 97.88 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3689799 | 10.04045 | 80981.719 | 99.02 | | ^3B3g | 2 | 0.5256177 | 14.30279 | 115359.757 | 98.83 | | ^3B3g | 3 | 1.0732262 | 29.20397 | 235545.925 | 99.34 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4118702 | 11.20756 | 90395.056 | 96.89 | | ^1Au | 2 | 0.4167949 | 11.34157 | 91475.907 | 96.98 | | ^1Au | 3 | 1.5260395 | 41.52565 | 334926.963 | 0.30 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4030741 | 10.96820 | 88464.534 | 98.98 | | ^3Au | 2 | 0.4182526 | 11.38123 | 91795.824 | 98.92 | | ^3Au | 3 | 1.5264770 | 41.53755 | 335022.980 | 0.04 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.1185689918 2 ^1Ag -197.0328608060 3 ^1Ag -196.6496889264 1 ^3Ag -197.1553742033 2 ^3Ag -197.1348378537 3 ^3Ag -196.7188647574 1 ^1B3u -197.4035985592 2 ^1B3u -196.7901592044 3 ^1B3u -196.6531533054 1 ^3B3u -197.4155747226 2 ^3B3u -196.8123093991 3 ^3B3u -196.6629862403 1 ^1B2u -197.4035985592 2 ^1B2u -196.7901592044 3 ^1B2u -196.6531533054 1 ^3B2u -197.4155747226 2 ^3B2u -196.8123093991 3 ^3B2u -196.6629862403 1 ^1B1g -197.1199758292 2 ^1B1g -197.1185690851 3 ^1B1g -196.4761307391 1 ^3B1g -197.1348376530 2 ^3B1g -197.1199696706 3 ^3B1g -196.4832627640 1 ^1B1u -197.3731304204 2 ^1B1u -197.3533726592 3 ^1B1u -196.7005320734 1 ^3B1u -197.4002130849 2 ^3B1u -197.3819261906 3 ^3B1u -196.7275354223 1 ^1B2g -197.4000374911 2 ^1B2g -197.2565943252 3 ^1B2g -196.6922242101 1 ^3B2g -197.4160201898 2 ^3B2g -197.2593821723 3 ^3B2g -196.7117740982 1 ^1B3g -197.4000374069 2 ^1B3g -197.2565941464 3 ^1B3g -196.6922242030 1 ^3B3g -197.4160204055 2 ^3B3g -197.2593825381 3 ^3B3g -196.7117740557 1 ^1Au -197.3731300859 2 ^1Au -197.3682053658 3 ^1Au -196.2589607244 1 ^3Au -197.3819261906 2 ^3Au -197.3667477158 3 ^3Au -196.2585232414 Total SCF energy: -197.1734811764 Total RSTAR energy: -197.7850002686 Total CCSD energy: -197.7854414025 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6692259 | 18.21056 | 146878.097 | 97.54 | | ^1Ag | 2 | 0.7675513 | 20.88613 | 168458.036 | 97.01 | | ^1Ag | 3 | 1.1261192 | 30.64326 | 247154.585 | 39.21 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6314316 | 17.18213 | 138583.225 | 99.29 | | ^3Ag | 2 | 0.6528316 | 17.76445 | 143279.969 | 99.17 | | ^3Ag | 3 | 1.0700381 | 29.11722 | 234846.218 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3924075 | 10.67795 | 86123.483 | 96.67 | | ^1B3u | 2 | 1.0013070 | 27.24695 | 219761.481 | 96.24 | | ^1B3u | 3 | 1.1377194 | 30.95892 | 249700.551 | 93.95 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3793564 | 10.32281 | 83259.111 | 98.97 | | ^3B3u | 2 | 0.9786585 | 26.63065 | 214790.713 | 98.99 | | ^3B3u | 3 | 1.1137713 | 30.30726 | 244444.551 | 5.57 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3924075 | 10.67795 | 86123.483 | 96.67 | | ^1B2u | 2 | 1.0013070 | 27.24695 | 219761.481 | 96.24 | | ^1B2u | 3 | 1.1377194 | 30.95892 | 249700.551 | 93.95 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3793564 | 10.32281 | 83259.111 | 98.97 | | ^3B2u | 2 | 0.9786585 | 26.63065 | 214790.713 | 98.99 | | ^3B2u | 3 | 1.1137713 | 30.30726 | 244444.551 | 5.57 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6681068 | 18.18011 | 146632.491 | 97.14 | | ^1B1g | 2 | 0.6692263 | 18.21057 | 146878.198 | 96.80 | | ^1B1g | 3 | 1.1148324 | 30.33613 | 244677.422 | 0.26 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6528325 | 17.76448 | 143280.164 | 99.17 | | ^3B1g | 2 | 0.6678240 | 18.17241 | 146570.420 | 99.06 | | ^3B1g | 3 | 1.2051498 | 32.79379 | 264499.810 | 0.84 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4170158 | 11.34758 | 91524.392 | 96.97 | | ^1B1u | 2 | 0.4385742 | 11.93421 | 96255.909 | 96.77 | | ^1B1u | 3 | 1.0968808 | 29.84764 | 240737.501 | 94.33 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3886175 | 10.57482 | 85291.680 | 99.16 | | ^3B1u | 2 | 0.4079612 | 11.10119 | 89537.125 | 99.09 | | ^3B1u | 3 | 1.0664640 | 29.01996 | 234061.802 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3897416 | 10.60541 | 85538.404 | 97.00 | | ^1B2g | 2 | 0.5356754 | 14.57647 | 117567.161 | 96.77 | | ^1B2g | 3 | 1.0892847 | 29.64094 | 239070.356 | 97.26 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3731757 | 10.15463 | 81902.588 | 99.10 | | ^3B2g | 2 | 0.5323135 | 14.48499 | 116829.301 | 98.99 | | ^3B2g | 3 | 1.0706952 | 29.13510 | 234990.440 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3897416 | 10.60541 | 85538.404 | 97.00 | | ^1B3g | 2 | 0.5356754 | 14.57647 | 117567.161 | 96.77 | | ^1B3g | 3 | 1.0892847 | 29.64094 | 239070.356 | 97.26 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3731757 | 10.15463 | 81902.588 | 99.10 | | ^3B3g | 2 | 0.5323135 | 14.48499 | 116829.300 | 98.99 | | ^3B3g | 3 | 1.0706952 | 29.13510 | 234990.440 | 99.24 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4170160 | 11.34758 | 91524.440 | 96.97 | | ^1Au | 2 | 0.4221533 | 11.48738 | 92651.946 | 97.10 | | ^1Au | 3 | 1.1945539 | 32.50547 | 262174.285 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4079612 | 11.10119 | 89537.125 | 99.09 | | ^3Au | 2 | 0.4237203 | 11.53002 | 92995.861 | 99.04 | | ^3Au | 3 | 1.1473283 | 31.22039 | 251809.458 | 0.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.1162155469 2 ^1Ag -197.0178901067 3 ^1Ag -196.6593222427 1 ^3Ag -197.1540097643 2 ^3Ag -197.1326098249 3 ^3Ag -196.7154032885 1 ^1B3u -197.3930339358 2 ^1B3u -196.7841344122 3 ^1B3u -196.6477219674 1 ^3B3u -197.4060849775 2 ^3B3u -196.8067828971 3 ^3B3u -196.6716700653 1 ^1B2u -197.3930339358 2 ^1B2u -196.7841344122 3 ^1B2u -196.6477219674 1 ^3B2u -197.4060849775 2 ^3B2u -196.8067828971 3 ^3B2u -196.6716700653 1 ^1B1g -197.1173346070 2 ^1B1g -197.1162150844 3 ^1B1g -196.6706090307 1 ^3B1g -197.1326089331 2 ^3B1g -197.1176174240 3 ^3B1g -196.5802915827 1 ^1B1u -197.3684255867 2 ^1B1u -197.3468672063 3 ^1B1u -196.6885606301 1 ^3B1u -197.3968239115 2 ^3B1u -197.3774802407 3 ^3B1u -196.7189773530 1 ^1B2g -197.3956997533 2 ^1B2g -197.2497659976 3 ^1B2g -196.6961566995 1 ^3B2g -197.4122657516 2 ^3B2g -197.2531279359 3 ^3B2g -196.7147461680 1 ^1B3g -197.3956997532 2 ^1B3g -197.2497659976 3 ^1B3g -196.6961566994 1 ^3B3g -197.4122657511 2 ^3B3g -197.2531279372 3 ^3B3g -196.7147461684 1 ^1Au -197.3684253682 2 ^1Au -197.3632880701 3 ^1Au -196.5908874530 1 ^3Au -197.3774802407 2 ^3Au -197.3617210765 3 ^3Au -196.6381130792 Total SCF energy: -197.1734811764 Total RSTAR energy: -197.7854414025 Total CC3 energy: -197.7978466951 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6699705 | 18.23083 | 147041.531 | 96.89 | | ^1Ag | 2 | 0.7661589 | 20.84824 | 168152.431 | 95.73 | | ^1Ag | 3 | 0.8684067 | 23.63055 | 190593.242 | 0.08 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6343091 | 17.26043 | 139214.747 | 99.09 | | ^3Ag | 2 | 0.6547084 | 17.81552 | 143691.890 | 98.92 | | ^3Ag | 3 | 0.9376454 | 25.51463 | 205789.369 | 1.03 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3931216 | 10.69738 | 86280.215 | 95.42 | | ^1B3u | 2 | 0.8782697 | 23.89893 | 192757.921 | 0.17 | | ^1B3u | 3 | 0.9878019 | 26.87946 | 216797.466 | 50.90 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3809407 | 10.36592 | 83606.820 | 98.56 | | ^3B3u | 2 | 0.8605413 | 23.41652 | 188866.989 | 0.08 | | ^3B3u | 3 | 0.8954711 | 24.36701 | 196533.196 | 2.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3931216 | 10.69738 | 86280.215 | 95.42 | | ^1B2u | 2 | 0.8782697 | 23.89893 | 192757.921 | 0.17 | | ^1B2u | 3 | 0.9878019 | 26.87946 | 216797.466 | 50.90 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3809407 | 10.36592 | 83606.820 | 98.56 | | ^3B2u | 2 | 0.8605413 | 23.41652 | 188866.989 | 0.08 | | ^3B2u | 3 | 0.8954711 | 24.36701 | 196533.196 | 2.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6693920 | 18.21508 | 146914.558 | 96.24 | | ^1B1g | 2 | 0.6699691 | 18.23079 | 147041.219 | 95.82 | | ^1B1g | 3 | 0.8684125 | 23.63071 | 190594.513 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6547082 | 17.81552 | 143691.843 | 98.92 | | ^3B1g | 2 | 0.6690792 | 18.20657 | 146845.909 | 98.77 | | ^3B1g | 3 | 0.8223358 | 22.37690 | 180481.848 | 0.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4182468 | 11.38107 | 91794.563 | 96.03 | | ^1B1u | 2 | 0.4392439 | 11.95243 | 96402.889 | 95.68 | | ^1B1u | 3 | 0.9562003 | 26.01953 | 209861.714 | 1.08 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3911638 | 10.64411 | 85850.525 | 98.89 | | ^3B1u | 2 | 0.4099104 | 11.15423 | 89964.941 | 98.80 | | ^3B1u | 3 | 0.9304266 | 25.31820 | 204205.030 | 2.44 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3902573 | 10.61944 | 85651.572 | 96.10 | | ^1B2g | 2 | 0.5363135 | 14.59383 | 117707.205 | 95.60 | | ^1B2g | 3 | 0.9563885 | 26.02466 | 209903.016 | 0.17 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3744987 | 10.19063 | 82192.960 | 98.82 | | ^3B2g | 2 | 0.5336464 | 14.52126 | 117121.836 | 98.59 | | ^3B2g | 3 | 0.9088430 | 24.73088 | 199467.980 | 0.33 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3902573 | 10.61944 | 85651.572 | 96.10 | | ^1B3g | 2 | 0.5363135 | 14.59383 | 117707.205 | 95.60 | | ^1B3g | 3 | 0.9563885 | 26.02466 | 209903.014 | 0.17 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3744987 | 10.19063 | 82192.960 | 98.82 | | ^3B3g | 2 | 0.5336464 | 14.52126 | 117121.836 | 98.59 | | ^3B3g | 3 | 0.9088430 | 24.73088 | 199467.981 | 0.33 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4182442 | 11.38100 | 91793.992 | 96.03 | | ^1Au | 2 | 0.4235543 | 11.52550 | 92959.422 | 96.18 | | ^1Au | 3 | 0.9186907 | 24.99884 | 201629.292 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4099143 | 11.15434 | 89965.792 | 98.80 | | ^3Au | 2 | 0.4252500 | 11.57164 | 93331.596 | 98.72 | | ^3Au | 3 | 0.8581385 | 23.35114 | 188339.619 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.1278761760 2 ^1Ag -197.0316878373 3 ^1Ag -196.9294399811 1 ^3Ag -197.1635376306 2 ^3Ag -197.1431382645 3 ^3Ag -196.8602013292 1 ^1B3u -197.4047251049 2 ^1B3u -196.9195769755 3 ^1B3u -196.8100447487 1 ^3B3u -197.4169059909 2 ^3B3u -196.9373053656 3 ^3B3u -196.9023755576 1 ^1B2u -197.4047251049 2 ^1B2u -196.9195769755 3 ^1B2u -196.8100447487 1 ^3B2u -197.4169059909 2 ^3B2u -196.9373053656 3 ^3B2u -196.9023755576 1 ^1B1g -197.1284547114 2 ^1B1g -197.1278776006 3 ^1B1g -196.9294341878 1 ^3B1g -197.1431384814 2 ^3B1g -197.1287674954 3 ^3B1g -196.9755108816 1 ^1B1u -197.3795998891 2 ^1B1u -197.3586028074 3 ^1B1u -196.8416463585 1 ^3B1u -197.4066829177 2 ^3B1u -197.3879362580 3 ^3B1u -196.8674201090 1 ^1B2g -197.4075894162 2 ^1B2g -197.2615332027 3 ^1B2g -196.8414581739 1 ^3B2g -197.4233480108 2 ^3B2g -197.2642003382 3 ^3B2g -196.8890036956 1 ^1B3g -197.4075894162 2 ^1B3g -197.2615332027 3 ^1B3g -196.8414581824 1 ^3B3g -197.4233480108 2 ^3B3g -197.2642003382 3 ^3B3g -196.8890036947 1 ^1Au -197.3796024906 2 ^1Au -197.3742923984 3 ^1Au -196.8791560362 1 ^3Au -197.3879323836 2 ^3Au -197.3725966522 3 ^3Au -196.9397082437 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 248922.201 62449.664 Date and time (Linux) : Thu Jan 23 13:21:24 2020 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 69 hours 8 minutes 46 seconds Total wall time used in DALTON: 17 hours 20 minutes 51 seconds Date and time (Linux) : Thu Jan 23 13:21:24 2020 Host name : nazare073.cluster