************************************************************************ *************** 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 20:01:03 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 1.700 ******************************************************************* *********** 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 0.85000000 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 0.8500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000 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: 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.687537 0.000000 1.000000 0.000000 IC 7.687537 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 65740.04 MHz ( 2.192852 cm-1) @ Nuclear repulsion energy : 47.647058823529 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 2.42 seconds Total CPU time used in HERMIT: 2.61 seconds Total wall time used in HERMIT: 0.66 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.425206 -2.147688 -0.704411 Huckel EHT eigenvalues for symmetry : 2 -0.907639 Huckel EHT eigenvalues for symmetry : 3 -0.907639 Huckel EHT eigenvalues for symmetry : 5 -26.417360 -1.310324 -0.365411 Huckel EHT eigenvalues for symmetry : 6 -0.552361 Huckel EHT eigenvalues for symmetry : 7 -0.552361 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:01:04 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 0.24 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -197.629533741 4.95D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.981152 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.207479936 1.17D+00 -5.78D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.974903 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.249659323 3.19D-01 -4.22D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.985175 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.253438318 6.87D-02 -3.78D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.981904 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.253676497 7.70D-03 -2.38D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.982526 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.253679434 6.83D-04 -2.94D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.982463 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.253679459 8.57D-05 -2.53D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.982467 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.253679460 9.09D-06 -4.61D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.982467 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.253679460 7.69D-07 -6.00D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.253679459634 7.69D-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 -26.37554059 -2.36471885 -0.98183009 0.46794630 0.60616431 1.32851739 1.81921488 2.03526263 2.78163793 4.20516403 4.66980648 5.10465025 5.15471905 5.62856498 7.51029803 11.02716536 11.40872791 11.60289079 12.34797340 14.25866111 14.84297289 15.25235242 15.32318401 2 B3u -1.07904080 0.51569094 1.72447320 2.04728967 4.10753404 4.44780847 5.08270555 6.00618555 11.00883495 12.13137761 14.44352692 15.03191307 15.12093282 16.94628396 31.21965050 33.89431927 3 B2u -1.07904080 0.51569094 1.72447320 2.04728967 4.10753404 4.44780847 5.08270555 6.00618555 11.00883495 12.13137761 14.44352692 15.03191307 15.12093282 16.94628396 31.21965050 33.89431927 4 B1g 1.32851739 4.20516403 5.15471905 11.40872791 11.60289079 14.84297289 15.32318401 31.11278570 5 B1u -26.37313690 -1.29887023 0.40736587 0.99225910 1.15871031 1.91623348 1.94437344 2.61055041 3.91275311 5.24243148 5.37298877 5.56867715 6.00552948 6.78727058 9.14242764 11.43320932 12.12454895 14.01933428 14.51774982 15.31230297 15.48193495 16.24834924 6 B2g -0.46135555 0.69427752 2.17243939 2.63672436 4.88391213 4.97195669 5.59252804 7.87186915 13.05914102 13.27460825 14.66635038 15.30801363 15.59408547 19.95318141 31.82301657 35.65499619 7 B3g -0.46135555 0.69427752 2.17243939 2.63672436 4.88391213 4.97195669 5.59252804 7.87186915 13.05914102 13.27460825 14.66635038 15.30801363 15.59408547 19.95318141 31.82301657 35.65499619 8 Au 1.91623348 5.37298877 6.00552948 12.12454895 14.51774982 15.48193495 16.24834924 31.50067284 E(LUMO) : 0.40736587 au (symmetry 5) - E(HOMO) : -0.46135555 au (symmetry 6) ------------------------------------------ gap : 0.86872142 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.575 0.315 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.253679459634 @ Nuclear repulsion: 47.647058823529 @ Electronic energy: -245.900738283164 @ Final gradient norm: 0.000000769191 Date and time (Linux) : Wed Jan 22 20:01:04 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 0.7087 -0.0107 0.0019 0.0845 -0.0101 -0.0000 0.1408 2 F :s 0.0083 0.6229 0.2602 0.0621 -0.0007 -0.0000 0.8283 3 F :s -0.0003 0.0102 -0.0313 -0.8616 0.2649 -0.0000 -1.7480 4 F :s -0.0023 -0.0716 0.0559 0.0793 -0.0101 0.0000 1.5297 5 F :s -0.0027 -0.1133 0.1988 2.9945 -0.3681 0.0000 2.6858 6 F :pz -0.0115 -0.3252 0.6736 -0.1710 -0.1264 0.0000 -0.2064 7 F :pz 0.0059 -0.0101 -0.0028 0.1639 0.3473 -0.0000 -0.4947 8 F :pz 0.0061 0.0964 -0.0584 -0.7584 -1.9248 -0.0000 2.9005 9 F :pz 0.0026 0.0693 -0.0777 0.2509 1.6360 -0.0000 -1.1314 10 F :dxx -0.0006 -0.0004 0.0018 -0.0307 0.0040 -0.0055 -0.0551 11 F :dyy -0.0006 -0.0004 0.0018 -0.0307 0.0040 0.0055 -0.0551 12 F :dzz -0.0002 0.0035 -0.0033 -0.0313 0.0048 -0.0000 -0.0321 13 F :dxx 0.0004 -0.0062 0.0040 -0.0583 0.0084 -0.0248 -0.1262 14 F :dyy 0.0004 -0.0062 0.0040 -0.0583 0.0084 0.0248 -0.1262 15 F :dzz -0.0009 0.0222 -0.0213 -0.0653 0.0657 0.0000 -0.1829 16 F :dxx -0.0001 -0.0001 -0.0096 -0.5661 0.1718 -0.3078 -1.0932 17 F :dyy -0.0001 -0.0001 -0.0096 -0.5661 0.1718 0.3078 -1.0932 18 F :dzz 0.0002 0.0102 -0.0263 -0.5723 0.0725 -0.0000 -0.5201 19 F :fxxz -0.0002 0.0002 -0.0004 0.0048 0.0104 0.0017 -0.0112 20 F :fyyz -0.0002 0.0002 -0.0004 0.0048 0.0104 -0.0017 -0.0112 21 F :fzzz -0.0003 -0.0024 0.0020 0.0036 0.0089 -0.0000 -0.0129 22 F :fxxz -0.0001 -0.0033 -0.0007 0.0760 0.1949 0.0008 -0.2693 23 F :fyyz -0.0001 -0.0033 -0.0007 0.0760 0.1949 -0.0008 -0.2693 24 F :fzzz -0.0003 -0.0081 0.0035 0.0790 0.2154 0.0000 -0.3461 25 F :g500 -0.0001 0.0004 -0.0002 -0.0101 0.0019 0.0061 -0.0173 26 F :g500 -0.0002 0.0008 -0.0004 -0.0203 0.0037 0.0000 -0.0346 27 F :g500 -0.0001 -0.0004 0.0003 -0.0213 0.0069 0.0051 -0.0454 28 F :g500 -0.0001 0.0004 -0.0002 -0.0101 0.0019 -0.0061 -0.0173 29 F :g500 -0.0001 -0.0004 0.0003 -0.0213 0.0069 -0.0051 -0.0454 30 F :g500 0.0000 -0.0002 0.0001 -0.0102 -0.0002 -0.0000 -0.0116 Orbital 8 9 10 11 12 13 1 F :s -0.1710 0.0603 0.0000 0.2044 -0.3328 -0.0000 2 F :s -0.9991 0.2806 -0.0000 0.5048 -0.7038 -0.0000 3 F :s 1.4889 -0.5106 0.0000 -3.8671 4.1399 -0.0000 4 F :s -2.1289 3.3033 -0.0000 5.5422 -7.2360 0.0000 5 F :s -2.1981 -0.4959 -0.0000 2.0728 -2.0410 0.0000 6 F :pz -0.4907 -0.1072 -0.0000 -0.1063 0.2453 0.0000 7 F :pz -0.7932 -2.2511 -0.0000 -0.2950 -0.4301 -0.0000 8 F :pz 4.0902 7.9319 0.0000 3.7648 3.2949 -0.0000 9 F :pz -0.7921 0.0766 0.0000 -0.8170 -0.5312 -0.0000 10 F :dxx 0.0515 -0.0175 -0.0210 -0.0758 0.1446 0.0678 11 F :dyy 0.0515 -0.0175 0.0210 -0.0758 0.1446 -0.0678 12 F :dzz 0.0644 -0.0396 0.0000 -0.1033 0.1352 -0.0000 13 F :dxx 0.1087 -0.0508 -0.0116 -0.2105 0.3442 0.0207 14 F :dyy 0.1087 -0.0508 0.0116 -0.2105 0.3442 -0.0207 15 F :dzz 0.0535 0.1275 0.0000 -0.6715 0.1376 0.0000 16 F :dxx 0.7080 0.2842 0.1395 -1.1700 0.9788 -0.1872 17 F :dyy 0.7080 0.2842 -0.1395 -1.1700 0.9788 0.1872 18 F :dzz 1.1704 -1.5117 0.0000 -0.4741 1.4109 -0.0000 19 F :fxxz -0.0222 -0.0156 -0.0225 -0.0369 -0.0435 -0.0167 20 F :fyyz -0.0222 -0.0156 0.0225 -0.0369 -0.0435 0.0167 21 F :fzzz -0.0175 -0.0442 0.0000 -0.0187 -0.0283 0.0000 22 F :fxxz -0.4056 -0.9578 0.2877 -0.4596 -0.4571 0.1356 23 F :fyyz -0.4056 -0.9578 -0.2877 -0.4596 -0.4571 -0.1356 24 F :fzzz -0.4696 -0.8313 -0.0000 -0.6222 -0.5770 0.0000 25 F :g500 0.0190 -0.0091 -0.0157 -0.0285 0.0516 0.0439 26 F :g500 0.0380 -0.0181 0.0000 -0.0570 0.1032 0.0000 27 F :g500 0.0331 -0.0119 -0.0109 -0.0931 0.0918 0.0537 28 F :g500 0.0190 -0.0091 0.0157 -0.0285 0.0516 -0.0439 29 F :g500 0.0331 -0.0119 0.0109 -0.0931 0.0918 -0.0537 30 F :g500 0.0228 -0.0138 0.0000 -0.0279 0.0522 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6782 -0.2598 -0.0886 -0.6921 -0.0000 0.3540 -0.5470 2 F :px -0.0003 0.4619 0.2452 -1.5626 0.0000 0.0082 1.2602 3 F :px -0.0211 -2.2129 -1.2410 6.6918 0.0000 0.2734 -6.8549 4 F :px -0.0757 1.0045 0.2367 -0.6349 0.0000 -0.1131 0.6567 5 F :dxz -0.0058 0.0046 -0.0118 0.0020 0.0000 0.1089 0.0298 6 F :dxz -0.0203 0.0123 -0.0679 0.0085 -0.0000 0.0571 0.0566 7 F :dxz -0.0175 0.0081 -0.7182 -0.0238 0.0000 -0.4571 -0.0791 8 F :fxxx -0.0003 0.0123 0.0037 -0.0317 0.0130 -0.0131 0.0709 9 F :fxyy -0.0003 0.0123 0.0037 -0.0317 -0.0391 -0.0131 0.0709 10 F :fxzz 0.0029 0.0103 0.0060 -0.0346 -0.0000 -0.0086 0.0736 11 F :fxxx -0.0007 0.2349 0.1138 -0.7403 -0.1376 -0.0541 1.0550 12 F :fxyy -0.0007 0.2349 0.1138 -0.7403 0.4128 -0.0541 1.0550 13 F :fxzz 0.0060 0.2287 0.1128 -0.7418 0.0000 -0.2394 0.9371 14 F :g500 -0.0000 0.0006 0.0169 0.0004 0.0019 0.0755 0.0155 15 F :g500 -0.0000 0.0006 0.0169 0.0004 -0.0058 0.0755 0.0155 16 F :g500 -0.0012 0.0007 0.0096 0.0029 0.0000 0.0581 0.0140 Orbital 8 9 10 11 1 F :px 0.0287 0.0000 -1.5800 4.8845 2 F :px 0.4274 0.0000 0.7277 -2.3427 3 F :px -0.6757 -0.0000 1.5253 -5.3595 4 F :px -0.0173 0.0000 0.3278 -0.9949 5 F :dxz -0.0940 0.0000 0.0726 0.0485 6 F :dxz -0.0331 -0.0000 -0.8665 -1.1687 7 F :dxz 0.5413 0.0000 -0.1674 -0.0629 8 F :fxxx -0.0123 0.0060 -0.0746 0.0091 9 F :fxyy -0.0123 -0.0180 -0.0746 0.0091 10 F :fxzz 0.0486 -0.0000 0.1842 0.1551 11 F :fxxx 0.2555 -0.0197 -0.1258 0.5316 12 F :fxyy 0.2555 0.0591 -0.1258 0.5316 13 F :fxzz -0.4320 0.0000 -0.1697 0.4962 14 F :g500 -0.0672 -0.1332 0.2469 0.1767 15 F :g500 -0.0672 0.3996 0.2469 0.1767 16 F :g500 -0.0760 0.0000 -0.0235 0.1227 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6782 -0.2598 -0.0886 -0.6921 -0.0000 0.3540 -0.5470 2 F :py -0.0003 0.4619 0.2452 -1.5626 0.0000 0.0082 1.2602 3 F :py -0.0211 -2.2129 -1.2410 6.6918 0.0000 0.2734 -6.8549 4 F :py -0.0757 1.0045 0.2367 -0.6349 0.0000 -0.1131 0.6567 5 F :dyz -0.0058 0.0046 -0.0118 0.0020 -0.0000 0.1089 0.0298 6 F :dyz -0.0203 0.0123 -0.0679 0.0085 -0.0000 0.0571 0.0566 7 F :dyz -0.0175 0.0081 -0.7182 -0.0238 0.0000 -0.4571 -0.0791 8 F :fxxy -0.0003 0.0123 0.0037 -0.0317 -0.0391 -0.0131 0.0709 9 F :fyyy -0.0003 0.0123 0.0037 -0.0317 0.0130 -0.0131 0.0709 10 F :fyzz 0.0029 0.0103 0.0060 -0.0346 -0.0000 -0.0086 0.0736 11 F :fxxy -0.0007 0.2349 0.1138 -0.7403 0.4128 -0.0541 1.0550 12 F :fyyy -0.0007 0.2349 0.1138 -0.7403 -0.1376 -0.0541 1.0550 13 F :fyzz 0.0060 0.2287 0.1128 -0.7418 -0.0000 -0.2394 0.9371 14 F :g500 -0.0000 0.0006 0.0169 0.0004 -0.0058 0.0755 0.0155 15 F :g500 -0.0000 0.0006 0.0169 0.0004 0.0019 0.0755 0.0155 16 F :g500 -0.0012 0.0007 0.0096 0.0029 -0.0000 0.0581 0.0140 Orbital 8 9 10 11 1 F :py 0.0287 0.0000 -1.5800 4.8845 2 F :py 0.4274 -0.0000 0.7277 -2.3427 3 F :py -0.6757 -0.0000 1.5253 -5.3595 4 F :py -0.0173 -0.0000 0.3278 -0.9949 5 F :dyz -0.0940 0.0000 0.0726 0.0485 6 F :dyz -0.0331 -0.0000 -0.8665 -1.1687 7 F :dyz 0.5413 0.0000 -0.1674 -0.0629 8 F :fxxy -0.0123 -0.0180 -0.0746 0.0091 9 F :fyyy -0.0123 0.0060 -0.0746 0.0091 10 F :fyzz 0.0486 -0.0000 0.1842 0.1551 11 F :fxxy 0.2555 0.0591 -0.1258 0.5316 12 F :fyyy 0.2555 -0.0197 -0.1258 0.5316 13 F :fyzz -0.4320 0.0000 -0.1697 0.4962 14 F :g500 -0.0672 0.3996 0.2469 0.1767 15 F :g500 -0.0672 -0.1332 0.2469 0.1767 16 F :g500 -0.0760 0.0000 -0.0235 0.1227 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0110 0.0420 0.1356 -0.0263 -0.0000 -0.1755 -0.0392 2 F :dxy 0.0495 0.0232 0.0413 -0.0576 0.0000 3.9692 0.4985 3 F :dxy 0.6155 -0.2791 -0.3744 0.0580 0.0000 0.0974 -0.0137 4 F :fxyz -0.0034 0.0451 -0.0335 -0.1837 -0.0000 -0.0959 0.7993 5 F :fxyz -0.0017 -0.5754 0.2712 0.1366 0.0000 0.0198 -0.3266 6 F :g500 -0.0123 0.0314 0.0878 -0.0733 -0.2009 -0.5042 -0.0906 7 F :g500 -0.0123 0.0314 0.0878 -0.0733 0.2009 -0.5042 -0.0906 8 F :g500 -0.0103 0.0218 0.1074 0.3856 -0.0000 -0.4868 0.0675 Orbital 8 1 F :dxy -3.7845 2 F :dxy 15.3257 3 F :dxy -0.4220 4 F :fxyz -0.0112 5 F :fxyz 0.0199 6 F :g500 -1.6383 7 F :g500 -1.6383 8 F :g500 -1.6286 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7086 -0.0030 -0.0067 -0.1017 -0.0382 -0.0000 -0.0723 2 F :s 0.0069 0.6545 -0.2537 -0.3508 0.3047 -0.0000 -0.2649 3 F :s 0.0005 0.0033 0.3477 1.2249 0.9887 0.0000 0.0341 4 F :s -0.0027 0.0267 -2.2018 3.7745 -1.8960 -0.0000 11.7699 5 F :s -0.0032 0.0806 -7.3427 -15.9763 -12.8985 -0.0000 0.8332 6 F :pz -0.0117 0.2737 -0.0047 0.3634 -0.6009 -0.0000 -0.8127 7 F :pz 0.0074 -0.0024 -0.2724 0.3151 -0.3123 -0.0000 1.5565 8 F :pz 0.0046 -0.0557 3.3811 -2.5251 3.9701 0.0000 -15.7099 9 F :pz 0.0030 -0.0416 3.2911 3.4920 3.8458 0.0000 -1.2314 10 F :dxx -0.0005 0.0024 0.0059 0.0346 0.0288 -0.0011 0.0107 11 F :dyy -0.0005 0.0024 0.0059 0.0346 0.0288 0.0011 0.0107 12 F :dzz -0.0001 -0.0005 -0.0090 0.0451 -0.0040 0.0000 0.0651 13 F :dxx 0.0005 0.0015 0.0153 0.0869 0.0704 -0.0400 0.0298 14 F :dyy 0.0005 0.0015 0.0153 0.0869 0.0704 0.0400 0.0298 15 F :dzz -0.0013 -0.0027 0.0338 0.1133 0.0711 0.0000 0.0191 16 F :dxx 0.0003 0.0074 0.2327 1.2781 0.8441 -0.5077 0.6140 17 F :dyy 0.0003 0.0074 0.2327 1.2781 0.8441 0.5077 0.6140 18 F :dzz 0.0002 -0.0023 -0.6824 1.8794 -0.4571 -0.0000 4.3307 19 F :fxxz -0.0003 0.0001 -0.0032 0.0024 -0.0044 -0.0033 0.0198 20 F :fyyz -0.0003 0.0001 -0.0032 0.0024 -0.0044 0.0033 0.0198 22 F :fxxz -0.0000 0.0025 -0.1582 0.1320 -0.1905 0.0225 0.7855 23 F :fyyz -0.0000 0.0025 -0.1582 0.1320 -0.1905 -0.0225 0.7855 24 F :fzzz 0.0002 0.0036 -0.0521 0.0713 -0.0494 -0.0000 0.3848 25 F :g500 -0.0001 0.0004 0.0048 0.0123 0.0122 0.0099 -0.0037 26 F :g500 -0.0002 0.0007 0.0096 0.0247 0.0244 0.0000 -0.0073 27 F :g500 -0.0001 0.0005 -0.0003 0.0261 0.0099 0.0057 0.0234 28 F :g500 -0.0001 0.0004 0.0048 0.0123 0.0122 -0.0099 -0.0037 29 F :g500 -0.0001 0.0005 -0.0003 0.0261 0.0099 -0.0057 0.0234 30 F :g500 -0.0000 0.0001 -0.0133 0.0218 -0.0117 0.0000 0.0634 Orbital 8 9 10 11 12 1 F :s 0.2258 -0.0313 0.0186 0.0000 -0.3902 2 F :s 1.3634 -0.1421 0.1005 0.0000 -0.8141 3 F :s -3.3440 -1.0767 1.1855 -0.0000 7.5106 4 F :s 2.9192 26.5965 9.0770 0.0000 -10.8051 5 F :s 19.9766 4.4005 -4.5778 0.0000 -14.7404 6 F :pz -0.0775 0.5052 -0.6314 0.0000 0.0518 7 F :pz -0.0705 6.5026 6.2920 0.0000 0.3309 8 F :pz -2.4430 -46.0190 -29.3173 -0.0000 0.6007 9 F :pz -4.1828 -2.1080 1.0021 -0.0000 2.5709 10 F :dxx -0.0847 -0.0155 0.0014 -0.0757 0.1766 11 F :dyy -0.0847 -0.0155 0.0014 0.0757 0.1766 12 F :dzz -0.0606 0.0912 0.0052 -0.0000 0.1772 13 F :dxx -0.2419 -0.0278 0.0509 -0.0151 0.5725 14 F :dyy -0.2419 -0.0278 0.0509 0.0151 0.5725 15 F :dzz -0.2741 -0.0020 0.2835 -0.0000 0.6839 16 F :dxx -2.5853 0.9347 1.7290 0.4161 2.8382 17 F :dyy -2.5853 0.9347 1.7290 -0.4161 2.8382 18 F :dzz -1.2515 8.2505 4.2768 0.0000 2.1279 19 F :fxxz 0.0000 0.0843 0.0914 0.0160 -0.0021 20 F :fyyz 0.0000 0.0843 0.0914 -0.0160 -0.0021 21 F :fzzz 0.0080 0.0010 0.0156 0.0000 -0.0150 22 F :fxxz 0.0623 2.8591 2.2397 -0.2030 0.0914 23 F :fyyz 0.0623 2.8591 2.2397 0.2030 0.0914 24 F :fzzz -0.0442 2.0133 2.5392 0.0000 0.0702 25 F :g500 -0.0351 -0.0203 0.0091 -0.0494 0.0711 26 F :g500 -0.0701 -0.0407 0.0183 -0.0000 0.1422 27 F :g500 -0.0525 0.0191 -0.0055 -0.0342 0.1278 28 F :g500 -0.0351 -0.0203 0.0091 0.0494 0.0711 29 F :g500 -0.0525 0.0191 -0.0055 0.0342 0.1278 30 F :g500 -0.0171 0.1330 0.0247 -0.0000 0.0708 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7747 -0.3419 0.5946 -0.1928 0.0000 -0.4192 0.5052 2 F :px 0.0022 0.5731 1.2024 -2.2620 -0.0000 0.9004 -1.9674 3 F :px 0.0176 -2.5518 -4.4688 10.3867 0.0000 -2.9444 10.7865 4 F :px 0.1360 2.2029 1.5563 -0.1840 -0.0000 1.2385 -0.3777 5 F :dxz 0.0017 -0.0045 -0.0277 -0.0235 0.0000 -0.0183 -0.0051 6 F :dxz 0.0045 0.0202 0.0426 0.0733 -0.0000 0.3621 0.2368 7 F :dxz -0.0015 -0.1638 -1.4519 -2.7890 -0.0000 -2.0396 -2.5043 8 F :fxxx 0.0004 0.0118 0.0247 -0.0219 0.0140 0.0505 -0.0536 9 F :fxyy 0.0004 0.0118 0.0247 -0.0219 -0.0419 0.0505 -0.0536 10 F :fxzz 0.0001 0.0100 0.0143 -0.0373 -0.0000 0.0236 -0.0817 11 F :fxxx 0.0023 0.2622 0.5291 -0.9574 -0.1678 0.5832 -1.2983 12 F :fxyy 0.0023 0.2622 0.5291 -0.9574 0.5033 0.5832 -1.2983 13 F :fxzz 0.0024 0.3091 0.7710 -0.6049 -0.0000 1.4508 -0.3352 14 F :g500 -0.0002 -0.0014 -0.0033 0.0049 -0.0005 -0.0101 0.0051 15 F :g500 -0.0002 -0.0014 -0.0033 0.0049 0.0014 -0.0101 0.0051 16 F :g500 0.0001 -0.0059 -0.0272 -0.0383 -0.0000 -0.0852 -0.0631 Orbital 8 9 10 11 1 F :px -0.0037 2.5475 -0.0000 4.2197 2 F :px -0.0221 -0.9887 -0.0000 -1.6831 3 F :px -2.0423 -1.6073 -0.0000 -6.2347 4 F :px -0.4172 -0.0911 0.0000 -0.8812 5 F :dxz 0.3041 -0.1859 0.0000 -0.0845 6 F :dxz -0.2068 -0.2428 -0.0000 1.7290 7 F :dxz 2.0367 -1.4785 0.0000 0.6732 8 F :fxxx -0.0163 0.0545 0.0139 -0.0149 9 F :fxyy -0.0163 0.0545 -0.0418 -0.0149 10 F :fxzz 0.0330 -0.0441 0.0000 0.1377 11 F :fxxx 0.1031 0.2105 0.0213 0.6112 12 F :fxyy 0.1031 0.2105 -0.0640 0.6112 13 F :fxzz -1.2714 1.1584 -0.0000 0.2661 14 F :g500 0.1721 0.1186 -0.1615 -0.2696 15 F :g500 0.1721 0.1186 0.4845 -0.2696 16 F :g500 0.2150 -0.3483 0.0000 -0.0845 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7747 -0.3419 0.5946 -0.1928 0.0000 -0.4192 0.5052 2 F :py 0.0022 0.5731 1.2024 -2.2620 -0.0000 0.9004 -1.9674 3 F :py 0.0176 -2.5518 -4.4688 10.3867 0.0000 -2.9444 10.7865 4 F :py 0.1360 2.2029 1.5563 -0.1840 -0.0000 1.2385 -0.3777 5 F :dyz 0.0017 -0.0045 -0.0277 -0.0235 0.0000 -0.0183 -0.0051 6 F :dyz 0.0045 0.0202 0.0426 0.0733 -0.0000 0.3621 0.2368 7 F :dyz -0.0015 -0.1638 -1.4519 -2.7890 -0.0000 -2.0396 -2.5043 8 F :fxxy 0.0004 0.0118 0.0247 -0.0219 -0.0419 0.0505 -0.0536 9 F :fyyy 0.0004 0.0118 0.0247 -0.0219 0.0140 0.0505 -0.0536 10 F :fyzz 0.0001 0.0100 0.0143 -0.0373 -0.0000 0.0236 -0.0817 11 F :fxxy 0.0023 0.2622 0.5291 -0.9574 0.5033 0.5832 -1.2983 12 F :fyyy 0.0023 0.2622 0.5291 -0.9574 -0.1678 0.5832 -1.2983 13 F :fyzz 0.0024 0.3091 0.7710 -0.6049 -0.0000 1.4508 -0.3352 14 F :g500 -0.0002 -0.0014 -0.0033 0.0049 0.0014 -0.0101 0.0051 15 F :g500 -0.0002 -0.0014 -0.0033 0.0049 -0.0005 -0.0101 0.0051 16 F :g500 0.0001 -0.0059 -0.0272 -0.0383 -0.0000 -0.0852 -0.0631 Orbital 8 9 10 11 1 F :py -0.0037 2.5475 -0.0000 4.2197 2 F :py -0.0221 -0.9887 0.0000 -1.6831 3 F :py -2.0423 -1.6073 -0.0000 -6.2347 4 F :py -0.4172 -0.0911 0.0000 -0.8812 5 F :dyz 0.3041 -0.1859 0.0000 -0.0845 6 F :dyz -0.2068 -0.2428 -0.0000 1.7290 7 F :dyz 2.0367 -1.4785 0.0000 0.6732 8 F :fxxy -0.0163 0.0545 -0.0418 -0.0149 9 F :fyyy -0.0163 0.0545 0.0139 -0.0149 10 F :fyzz 0.0330 -0.0441 0.0000 0.1377 11 F :fxxy 0.1031 0.2105 -0.0640 0.6112 12 F :fyyy 0.1031 0.2105 0.0213 0.6112 13 F :fyzz -1.2714 1.1584 -0.0000 0.2661 14 F :g500 0.1721 0.1186 0.4845 -0.2696 15 F :g500 0.1721 0.1186 -0.1615 -0.2696 16 F :g500 0.2150 -0.3483 0.0000 -0.0845 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0023 0.1513 -0.0714 -0.0000 -0.1238 -0.1521 -0.1654 2 F :dxy 0.0800 0.0303 0.0522 0.0000 3.1139 1.7803 2.2957 3 F :dxy 1.0154 -0.8323 -0.4166 0.0000 0.3301 -0.3282 -0.0355 4 F :fxyz 0.0066 -0.0319 -0.0783 -0.0000 0.0210 -0.7005 0.4798 5 F :fxyz -0.0449 0.4060 1.1837 0.0000 -0.4025 0.8729 0.1954 6 F :g500 -0.0198 0.0988 -0.0419 -0.2075 -0.4439 -0.1821 -0.2327 7 F :g500 -0.0198 0.0988 -0.0419 0.2075 -0.4439 -0.1821 -0.2327 8 F :g500 -0.0114 0.0685 -0.0538 -0.0000 0.0009 -0.5767 -0.7719 Orbital 8 1 F :dxy -3.7964 2 F :dxy 15.3408 3 F :dxy -0.4924 4 F :fxyz 0.0147 5 F :fxyz -0.0264 6 F :g500 -1.6303 7 F :g500 -1.6303 8 F :g500 -1.6356 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.33 seconds Date and time (Linux) : Wed Jan 22 20:01:04 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 : -198.8585219975294649 Iter. 1: Coupled cluster CC2 energy : -198.8584943580097786 Iter. 2: Coupled cluster CC2 energy : -198.8607166415010568 Iter. 3: Coupled cluster CC2 energy : -198.8609017293921397 Iter. 4: Coupled cluster CC2 energy : -198.8608420982706946 Iter. 5: Coupled cluster CC2 energy : -198.8608400369888329 Iter. 6: Coupled cluster CC2 energy : -198.8608409159739381 Iter. 7: Coupled cluster CC2 energy : -198.8608409926270326 Iter. 8: Coupled cluster CC2 energy : -198.8608409669614332 Iter. 9: Coupled cluster CC2 energy : -198.8608409671796551 CC2 energy converged to within 0.10D-07 is -198.860840967180 Final 2-norm of the CC vector function: 1.93406175D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.2536794596 Total MP2 energy: -198.8585219975 Total CC2 energy: -198.8608409672 +--------------------------------------------+ ! 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. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7691076621 20.9284840918 2 0.8360018239 22.7487668299 3 1.0469543375 28.4890767282 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.091733305095062 @@ 1 2 -198.024839143298806 @@ 1 3 -197.813886629671998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2420 % Double Excitation Contribution : 2.7580 % ||T1||/||T2|| : 5.9378 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 | | -0.694435 | | 7 7 | 1 1 | 183 | | 0.694435 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.048605 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.048605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197223 Printed all double excitations greater than 0.033215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4190 % Double Excitation Contribution : 3.5810 % ||T1||/||T2|| : 5.1890 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 | | 0.681554 | | 7 7 | 1 1 | 183 | | 0.681554 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.050761 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.083949 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.050761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5762 % Double Excitation Contribution : 3.4238 % ||T1||/||T2|| : 5.3110 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 | | 0.954684 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.042710 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.055236 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.055236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196546 Printed all double excitations greater than 0.037007 -------------------------- 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 0.7332757166 19.9534472555 2 0.7546792464 20.5358669295 3 0.9935673522 27.0363429592 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.127565250606580 @@ 1 2 -198.106161720763282 @@ 1 3 -197.867273614977904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0958 % Double Excitation Contribution (+/-): 0.4197 % / 0.4845 % ||T1||/||T2|| : 10.4690 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 | | 0.689221 | | 7 7 | 1 1 | 183 | | 0.689221 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.034544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9692 % Double Excitation Contribution (+/-): 0.3105 % / 0.7204 % ||T1||/||T2|| : 9.7984 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 | | 0.698142 | | 7 7 | 1 1 | 183 | | -0.698142 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.039830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8690 % Double Excitation Contribution (+/-): 0.3894 % / 0.7416 % ||T1||/||T2|| : 9.3497 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 | | 0.960075 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.026926 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.026926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021270 ******************************************************************************* -------------------------- 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 0.5032584385 13.6943587268 2 0.9317439531 25.3540426935 3 1.0754076218 29.2633299798 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.357582528683764 @@ 2 2 -197.929097014066031 @@ 2 3 -197.785433345354875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3504 % Double Excitation Contribution : 3.6496 % ||T1||/||T2|| : 5.1381 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 | | 0.974924 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | -0.038266 | | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.042108 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.076103 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.064673 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.042944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196317 Printed all double excitations greater than 0.038208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6881 % Double Excitation Contribution : 2.3119 % ||T1||/||T2|| : 6.5004 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 | | 0.764653 | | 5 6 | 3 1 | 113 | | -0.592745 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.030758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4670 % Double Excitation Contribution : 4.5330 % ||T1||/||T2|| : 4.5892 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 | | 0.837579 | | 2 1 | 1 3 | 31 | | 0.439039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.045361 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.054846 | | 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | -0.047277 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.054251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.195414 Printed all double excitations greater than 0.042582 ******************************************************************************* -------------------------- 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 0.4860823074 13.2269724241 2 0.8765154313 23.8511981667 3 1.0448358122 28.4314287215 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.374758659786409 @@ 2 2 -197.984325535891372 @@ 2 3 -197.816005155000084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7645 % Double Excitation Contribution (+/-): 0.4029 % / 0.8325 % ||T1||/||T2|| : 8.9410 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 | | 0.979477 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.034644 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.028321 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.031709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2694 % Double Excitation Contribution (+/-): 0.2252 % / 0.5054 % ||T1||/||T2|| : 11.6563 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 | | 0.718296 | | 5 6 | 3 1 | 113 | | -0.649383 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 11 11 1 3 | 56 65 | (-) 9400 | -0.004662 | | 1 1 2 1 | 12 11 1 3 | 57 65 | (-) 9401 | 0.003971 | | 6 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.005706 | | 6 1 5 1 | 6 8 2 3 | 101 62 | (+) 9007 | -0.006321 | | 6 1 5 1 | 12 12 2 3 | 107 66 | (+) 9597 | -0.003584 | | 5 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.004508 | | 5 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.003926 | | 5 1 6 1 | 17 8 1 3 | 127 62 | (+) 9033 | 0.004731 | | 2 3 1 3 | 2 3 2 1 | 17 99 | (-) 14325 | 0.004662 | | 2 3 1 3 | 3 3 2 1 | 18 99 | (-) 14326 | -0.003971 | | 2 5 1 5 | 13 11 1 2 | 13 150 | (+) 21767 | 0.005200 | | 2 5 1 5 | 13 11 1 2 | 13 150 | (-) 21767 | -0.006317 | | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.006046 | | 2 5 1 5 | 7 12 2 2 | 22 151 | (-) 21922 | 0.003863 | | 2 5 1 5 | 12 12 2 2 | 27 151 | (+) 21927 | -0.004143 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.006250 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.008771 | | 2 5 1 5 | 5 13 1 2 | 5 152 | (+) 22051 | 0.004411 | | 2 5 1 5 | 5 13 1 2 | 5 152 | (-) 22051 | -0.004184 | | 2 5 1 5 | 14 14 1 2 | 14 153 | (-) 22206 | -0.004212 | | 2 5 1 5 | 14 16 2 2 | 29 155 | (+) 22513 | -0.003433 | | 2 5 1 5 | 14 16 2 2 | 29 155 | (-) 22513 | 0.005528 | | 2 5 1 5 | 15 16 2 2 | 30 155 | (-) 22514 | 0.004728 | | 2 5 1 5 | 3 16 3 2 | 33 155 | (-) 22517 | 0.005627 | | 2 5 1 5 | 11 17 1 2 | 11 156 | (+) 22641 | -0.007771 | | 2 5 1 5 | 11 17 1 2 | 11 156 | (-) 22641 | 0.008507 | | 2 5 1 5 | 12 17 1 2 | 12 156 | (+) 22642 | 0.004828 | | 2 5 1 5 | 12 17 1 2 | 12 156 | (-) 22642 | -0.005583 | | 1 5 2 5 | 11 11 1 2 | 56 150 | (-) 21810 | -0.003473 | | 1 5 2 5 | 13 11 1 2 | 58 150 | (-) 21812 | 0.005857 | | 1 5 2 5 | 4 12 1 2 | 49 151 | (-) 21949 | 0.006584 | | 1 5 2 5 | 5 12 1 2 | 50 151 | (+) 21950 | 0.007736 | | 1 5 2 5 | 6 12 1 2 | 51 151 | (-) 21951 | 0.003916 | | 1 5 2 5 | 8 12 1 2 | 53 151 | (+) 21953 | -0.003951 | | 1 5 2 5 | 19 12 1 2 | 64 151 | (+) 21964 | -0.004800 | | 1 5 2 5 | 19 12 1 2 | 64 151 | (-) 21964 | 0.005739 | | 1 5 2 5 | 10 14 1 2 | 55 153 | (-) 22247 | 0.004482 | | 1 5 2 5 | 19 15 1 2 | 64 154 | (-) 22402 | -0.004523 | | 1 5 2 5 | 20 15 1 2 | 65 154 | (-) 22403 | 0.003852 | | 1 5 2 5 | 11 16 1 2 | 56 155 | (+) 22540 | -0.006278 | | 1 5 2 5 | 11 16 1 2 | 56 155 | (-) 22540 | 0.006134 | | 1 5 2 5 | 13 16 1 2 | 58 155 | (+) 22542 | -0.004793 | | 1 5 2 5 | 13 16 1 2 | 58 155 | (-) 22542 | 0.004418 | | 1 5 2 5 | 26 16 1 2 | 71 155 | (+) 22555 | -0.005678 | | 1 5 2 5 | 26 16 1 2 | 71 155 | (-) 22555 | 0.006271 | | 4 5 3 5 | 4 13 1 2 | 76 152 | (+) 22122 | -0.003805 | | 4 5 3 5 | 6 13 1 2 | 78 152 | (+) 22124 | 0.003913 | | 4 5 3 5 | 1 16 1 2 | 73 155 | (+) 22557 | -0.003972 | | 4 5 3 5 | 1 16 1 2 | 73 155 | (-) 22557 | 0.004514 | | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.008149 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.007458 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.010260 | | 6 5 5 5 | 5 11 2 2 | 100 150 | (-) 21854 | 0.003729 | | 6 5 5 5 | 12 12 2 2 | 107 151 | (-) 22007 | 0.004815 | | 6 5 5 5 | 14 12 2 2 | 109 151 | (-) 22009 | -0.003420 | | 6 5 5 5 | 5 13 2 2 | 100 152 | (+) 22146 | -0.007249 | | 6 5 5 5 | 6 13 2 2 | 101 152 | (+) 22147 | -0.005478 | | 6 5 5 5 | 7 13 2 2 | 102 152 | (+) 22148 | -0.006844 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.003744 | | 5 5 6 5 | 8 10 1 2 | 118 149 | (+) 21726 | 0.003847 | | 5 5 6 5 | 8 10 1 2 | 118 149 | (-) 21726 | -0.003504 | | 5 5 6 5 | 11 10 1 2 | 121 149 | (+) 21729 | 0.003692 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.010448 | | 5 5 6 5 | 26 12 1 2 | 136 151 | (-) 22036 | -0.005780 | | 5 5 6 5 | 5 13 1 2 | 115 152 | (-) 22161 | 0.004121 | | 5 5 6 5 | 4 16 1 2 | 114 155 | (+) 22598 | -0.005050 | | 5 5 6 5 | 4 16 1 2 | 114 155 | (-) 22598 | 0.004565 | | 5 5 6 5 | 6 16 1 2 | 116 155 | (+) 22600 | 0.003483 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (+) 21752 | 0.004216 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.006418 | | 8 5 7 5 | 4 16 1 2 | 142 155 | (-) 22626 | 0.007169 | | 8 5 7 5 | 5 16 1 2 | 143 155 | (-) 22627 | -0.004590 | | 2 7 1 7 | 10 6 2 1 | 25 188 | (-) 27327 | 0.004523 | | 2 7 1 7 | 11 6 2 1 | 26 188 | (-) 27328 | -0.003852 | | 4 3 1 1 | 8 7 3 3 | 24 37 | (+) 32386 | 0.004987 | | 4 3 1 1 | 8 10 2 3 | 16 40 | (+) 32678 | 0.005609 | | 4 3 1 1 | 1 10 3 3 | 17 40 | (+) 32679 | -0.004877 | | 4 3 1 1 | 8 13 1 3 | 8 43 | (+) 32970 | -0.003511 | | 3 3 2 1 | 1 7 1 3 | 25 37 | (+) 32387 | -0.004424 | | 8 3 5 1 | 8 8 2 3 | 70 38 | (+) 32532 | 0.006044 | | 7 3 6 1 | 1 8 1 3 | 71 38 | (+) 32533 | -0.005636 | | 2 7 3 5 | 2 9 1 2 | 41 104 | (-) 39103 | 0.003825 | | 6 5 1 1 | 10 8 1 3 | 10 64 | (+) 52570 | -0.005540 | | 6 5 1 1 | 10 8 1 3 | 10 64 | (-) 52570 | 0.006465 | | 6 5 1 1 | 11 8 1 3 | 11 64 | (-) 52571 | -0.003757 | | 6 5 1 1 | 5 9 2 3 | 20 65 | (-) 52726 | 0.007122 | | 6 5 1 1 | 6 9 2 3 | 21 65 | (-) 52727 | -0.008178 | | 6 5 1 1 | 8 9 2 3 | 23 65 | (-) 52729 | -0.006388 | | 6 5 1 1 | 1 10 1 3 | 1 66 | (-) 52853 | -0.005775 | | 6 5 1 1 | 2 10 1 3 | 2 66 | (-) 52854 | -0.005369 | | 5 5 2 1 | 7 8 1 3 | 52 64 | (-) 52612 | 0.007075 | | 5 5 2 1 | 11 8 1 3 | 56 64 | (-) 52616 | 0.003971 | | 5 5 2 1 | 2 9 1 3 | 47 65 | (-) 52753 | -0.006962 | | 5 5 2 1 | 3 9 1 3 | 48 65 | (-) 52754 | 0.003984 | | 5 5 2 1 | 17 9 1 3 | 62 65 | (+) 52768 | 0.004910 | | 5 5 2 1 | 17 9 1 3 | 62 65 | (-) 52768 | -0.005651 | | 8 5 3 1 | 6 8 1 3 | 79 64 | (-) 52639 | 0.007681 | | 8 5 3 1 | 7 8 1 3 | 80 64 | (-) 52640 | 0.007114 | | 8 5 3 1 | 8 8 1 3 | 81 64 | (-) 52641 | 0.007345 | | 2 5 5 1 | 4 7 1 3 | 85 63 | (-) 52499 | 0.003511 | | 2 5 5 1 | 6 7 1 3 | 87 63 | (-) 52501 | -0.007540 | | 2 5 5 1 | 2 8 1 3 | 83 64 | (-) 52643 | -0.004403 | | 2 5 5 1 | 13 8 1 3 | 94 64 | (-) 52654 | 0.006427 | | 2 5 5 1 | 14 8 1 3 | 95 64 | (-) 52655 | 0.006146 | | 2 5 5 1 | 15 8 1 3 | 96 64 | (-) 52656 | 0.006089 | | 2 5 5 1 | 2 8 2 3 | 98 64 | (-) 52658 | -0.003706 | | 2 5 5 1 | 8 9 2 3 | 104 65 | (-) 52810 | -0.006671 | | 2 5 5 1 | 12 9 2 3 | 108 65 | (-) 52814 | -0.003495 | | 1 5 6 1 | 3 7 1 3 | 114 63 | (-) 52528 | -0.007171 | | 1 5 6 1 | 4 7 1 3 | 115 63 | (-) 52529 | 0.008168 | | 1 5 6 1 | 6 7 1 3 | 117 63 | (-) 52531 | 0.006967 | | 1 5 6 1 | 26 8 1 3 | 137 64 | (-) 52697 | -0.003425 | | 1 5 6 1 | 27 8 1 3 | 138 64 | (+) 52698 | -0.004213 | | 1 5 6 1 | 20 9 1 3 | 131 65 | (-) 52837 | -0.008470 | | 1 5 6 1 | 21 9 1 3 | 132 65 | (-) 52838 | -0.005796 | | 1 5 6 1 | 22 9 1 3 | 133 65 | (-) 52839 | -0.007434 | | 1 5 6 1 | 13 11 1 3 | 124 67 | (+) 53122 | 0.005483 | | 1 5 6 1 | 14 11 1 3 | 125 67 | (+) 53123 | -0.004471 | | 4 5 7 1 | 3 7 1 3 | 141 63 | (-) 52555 | 0.007894 | | 4 5 7 1 | 4 7 1 3 | 142 63 | (-) 52556 | -0.004596 | | 4 5 7 1 | 1 8 1 3 | 139 64 | (-) 52699 | 0.005067 | | 4 5 7 1 | 8 9 1 3 | 146 65 | (-) 52852 | -0.005319 | | 5 1 2 5 | 25 18 1 2 | 70 159 | (-) 66500 | 0.003979 | | 2 1 5 5 | 6 11 2 2 | 102 152 | (-) 65510 | 0.003480 | | 2 1 5 5 | 9 17 2 2 | 105 158 | (-) 66389 | 0.004087 | | 2 1 5 5 | 4 18 1 2 | 85 159 | (+) 66515 | -0.004031 | | 2 1 5 5 | 4 18 1 2 | 85 159 | (-) 66515 | 0.003907 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.005256 | | 1 1 6 5 | 26 10 1 2 | 137 151 | (-) 65399 | 0.006178 | | 1 1 6 5 | 6 11 1 2 | 117 152 | (+) 65525 | -0.003878 | | 1 1 6 5 | 6 11 1 2 | 117 152 | (-) 65525 | 0.004606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.003419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6917 % Double Excitation Contribution (+/-): 0.4139 % / 0.8944 % ||T1||/||T2|| : 8.6854 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 | | 0.757987 | | 2 1 | 1 3 | 31 | | 0.444190 | | 5 6 | 3 1 | 113 | | -0.360087 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | 0.023154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022876 ******************************************************************************* -------------------------- 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 0.5032584385 13.6943587268 2 0.9317439531 25.3540426935 3 1.0754076218 29.2633299798 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.357582528683764 @@ 3 2 -197.929097014066002 @@ 3 3 -197.785433345354903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3504 % Double Excitation Contribution : 3.6496 % ||T1||/||T2|| : 5.1381 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 | | 0.974924 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.042108 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.064673 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.076103 | | 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | -0.038266 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.042944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196317 Printed all double excitations greater than 0.038208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6881 % Double Excitation Contribution : 2.3119 % ||T1||/||T2|| : 6.5004 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 | | 0.764653 | | 5 7 | 3 1 | 121 | | -0.592745 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.030758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4670 % Double Excitation Contribution : 4.5330 % ||T1||/||T2|| : 4.5892 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 | | 0.837579 | | 3 1 | 1 3 | 31 | | 0.439039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.045361 | | 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | -0.047277 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.054846 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.054251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.195414 Printed all double excitations greater than 0.042582 ******************************************************************************* -------------------------- 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 0.4860823074 13.2269724241 2 0.8765154313 23.8511981667 3 1.0448358122 28.4314287215 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.374758659786409 @@ 3 2 -197.984325535891372 @@ 3 3 -197.816005155000056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7645 % Double Excitation Contribution (+/-): 0.4029 % / 0.8325 % ||T1||/||T2|| : 8.9410 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 | | 0.979477 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.031709 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.034644 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.028321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2694 % Double Excitation Contribution (+/-): 0.2252 % / 0.5054 % ||T1||/||T2|| : 11.6563 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 | | 0.718296 | | 5 7 | 3 1 | 121 | | -0.649383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 22 2 3 | 26 76 | (-) 10976 | 0.004662 | | 3 1 1 1 | 12 22 2 3 | 27 76 | (-) 10977 | -0.003971 | | 1 1 3 1 | 17 19 1 3 | 70 73 | (+) 10582 | 0.005706 | | 1 1 3 1 | 18 19 1 3 | 71 73 | (+) 10583 | -0.006321 | | 1 1 3 1 | 24 23 1 3 | 77 77 | (+) 11173 | -0.003584 | | 7 1 5 1 | 5 8 2 3 | 100 62 | (-) 9006 | 0.004662 | | 7 1 5 1 | 6 8 2 3 | 101 62 | (-) 9007 | -0.003971 | | 8 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.004508 | | 8 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.003926 | | 8 1 6 1 | 2 19 1 3 | 112 73 | (+) 10624 | 0.004731 | | 3 5 1 5 | 11 22 2 2 | 26 161 | (-) 23386 | -0.003473 | | 3 5 1 5 | 13 22 2 2 | 28 161 | (-) 23388 | 0.005857 | | 3 5 1 5 | 4 23 2 2 | 19 162 | (+) 23525 | -0.004800 | | 3 5 1 5 | 4 23 2 2 | 19 162 | (-) 23525 | 0.005739 | | 3 5 1 5 | 4 23 3 2 | 34 162 | (-) 23540 | 0.006584 | | 3 5 1 5 | 5 23 3 2 | 35 162 | (+) 23541 | 0.007736 | | 3 5 1 5 | 6 23 3 2 | 36 162 | (-) 23542 | 0.003916 | | 3 5 1 5 | 8 23 3 2 | 38 162 | (+) 23544 | -0.003951 | | 3 5 1 5 | 10 25 1 2 | 10 164 | (-) 23808 | 0.004482 | | 3 5 1 5 | 4 26 3 2 | 34 165 | (-) 23978 | 0.004523 | | 3 5 1 5 | 5 26 3 2 | 35 165 | (-) 23979 | -0.003852 | | 3 5 1 5 | 3 27 1 2 | 3 166 | (-) 24093 | 0.005627 | | 3 5 1 5 | 11 27 2 2 | 26 166 | (+) 24116 | -0.005678 | | 3 5 1 5 | 11 27 2 2 | 26 166 | (-) 24116 | 0.006271 | | 3 5 1 5 | 13 27 2 2 | 28 166 | (+) 24118 | -0.003972 | | 3 5 1 5 | 13 27 2 2 | 28 166 | (-) 24118 | 0.004514 | | 3 5 1 5 | 11 27 3 2 | 41 166 | (+) 24131 | -0.006278 | | 3 5 1 5 | 11 27 3 2 | 41 166 | (-) 24131 | 0.006134 | | 3 5 1 5 | 13 27 3 2 | 43 166 | (+) 24133 | -0.004793 | | 3 5 1 5 | 13 27 3 2 | 43 166 | (-) 24133 | 0.004418 | | 4 5 2 5 | 1 24 1 2 | 46 163 | (+) 23698 | -0.003805 | | 4 5 2 5 | 3 24 1 2 | 48 163 | (+) 23700 | 0.003913 | | 1 5 3 5 | 4 11 1 2 | 57 150 | (-) 21811 | 0.004523 | | 1 5 3 5 | 5 11 1 2 | 58 150 | (-) 21812 | -0.003852 | | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.010260 | | 1 5 3 5 | 2 22 1 2 | 55 161 | (-) 23415 | 0.003729 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.008149 | | 1 5 3 5 | 24 23 1 2 | 77 162 | (-) 23583 | 0.004815 | | 1 5 3 5 | 26 23 1 2 | 79 162 | (-) 23585 | -0.003420 | | 1 5 3 5 | 17 24 1 2 | 70 163 | (-) 23722 | 0.004121 | | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.003744 | | 7 5 5 5 | 8 21 1 2 | 88 160 | (+) 23302 | 0.003847 | | 7 5 5 5 | 8 21 1 2 | 88 160 | (-) 23302 | -0.003504 | | 7 5 5 5 | 11 21 1 2 | 91 160 | (+) 23305 | 0.003692 | | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.008771 | | 7 5 5 5 | 11 23 2 2 | 106 162 | (-) 23612 | -0.004184 | | 7 5 5 5 | 5 24 1 2 | 85 163 | (+) 23737 | -0.007249 | | 7 5 5 5 | 6 24 1 2 | 86 163 | (+) 23738 | -0.005478 | | 7 5 5 5 | 7 24 1 2 | 87 163 | (+) 23739 | -0.006844 | | 7 5 5 5 | 4 27 1 2 | 84 166 | (+) 24174 | -0.005050 | | 7 5 5 5 | 4 27 1 2 | 84 166 | (-) 24174 | 0.004565 | | 7 5 5 5 | 6 27 1 2 | 86 166 | (+) 24176 | 0.003483 | | 8 5 6 5 | 4 21 1 2 | 114 160 | (+) 23328 | 0.005200 | | 8 5 6 5 | 4 21 1 2 | 114 160 | (-) 23328 | -0.006317 | | 8 5 6 5 | 2 27 1 2 | 112 166 | (-) 24202 | 0.008507 | | 8 5 6 5 | 3 27 1 2 | 113 166 | (-) 24203 | -0.005583 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (+) 23343 | 0.004216 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.006418 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.006046 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (-) 23498 | 0.003863 | | 5 5 7 5 | 25 22 1 2 | 143 161 | (+) 23503 | -0.004143 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.010448 | | 5 5 7 5 | 3 23 1 2 | 121 162 | (-) 23627 | -0.005780 | | 5 5 7 5 | 12 24 1 2 | 130 163 | (-) 23782 | -0.004212 | | 5 5 7 5 | 27 26 1 2 | 145 165 | (+) 24089 | -0.003433 | | 5 5 7 5 | 27 26 1 2 | 145 165 | (-) 24089 | 0.005528 | | 5 5 7 5 | 28 26 1 2 | 146 165 | (-) 24090 | 0.004728 | | 5 5 7 5 | 9 27 1 2 | 127 166 | (-) 24217 | 0.007169 | | 5 5 7 5 | 10 27 1 2 | 128 166 | (-) 24218 | -0.004590 | | 4 1 1 2 | 6 14 1 1 | 6 59 | (+) 34568 | 0.004987 | | 4 1 1 2 | 7 14 1 1 | 7 59 | (+) 34569 | -0.004424 | | 2 1 3 2 | 13 15 1 1 | 52 60 | (+) 34714 | 0.006044 | | 2 1 3 2 | 14 15 1 1 | 53 60 | (+) 34715 | -0.005636 | | 6 1 7 2 | 13 16 1 1 | 98 61 | (+) 34860 | 0.005609 | | 6 1 7 2 | 14 16 1 1 | 99 61 | (+) 34861 | -0.004877 | | 6 1 7 2 | 5 19 1 1 | 90 64 | (+) 35152 | -0.003511 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.007458 | | 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.006250 | | 4 5 1 6 | 7 16 3 1 | 23 126 | (-) 41285 | 0.003825 | | 3 5 2 6 | 1 16 1 1 | 25 126 | (+) 41287 | 0.007771 | | 8 5 5 6 | 6 17 2 1 | 68 127 | (+) 41430 | -0.004411 | | 7 5 6 6 | 1 17 1 1 | 71 127 | (+) 41433 | -0.004828 | | 7 5 1 1 | 15 19 2 3 | 30 75 | (-) 54196 | 0.007075 | | 7 5 1 1 | 4 19 3 3 | 34 75 | (-) 54200 | 0.003971 | | 7 5 1 1 | 1 20 1 3 | 1 76 | (-) 54313 | -0.006388 | | 7 5 1 1 | 10 20 2 3 | 25 76 | (-) 54337 | -0.005651 | | 7 5 1 1 | 10 20 3 3 | 40 76 | (-) 54352 | -0.006962 | | 7 5 1 1 | 11 20 3 3 | 41 76 | (-) 54353 | 0.003984 | | 5 5 3 1 | 10 18 1 3 | 63 74 | (-) 54083 | 0.003511 | | 5 5 3 1 | 12 18 1 3 | 65 74 | (-) 54085 | -0.007540 | | 5 5 3 1 | 4 19 1 3 | 57 75 | (-) 54223 | 0.006427 | | 5 5 3 1 | 5 19 1 3 | 58 75 | (-) 54224 | 0.006146 | | 5 5 3 1 | 6 19 1 3 | 59 75 | (-) 54225 | 0.006089 | | 5 5 3 1 | 8 19 1 3 | 61 75 | (-) 54227 | -0.003706 | | 5 5 3 1 | 19 19 1 3 | 72 75 | (-) 54238 | 0.007681 | | 5 5 3 1 | 20 19 1 3 | 73 75 | (-) 54239 | 0.007114 | | 5 5 3 1 | 21 19 1 3 | 74 75 | (-) 54240 | 0.007345 | | 5 5 3 1 | 23 19 1 3 | 76 75 | (-) 54242 | -0.004403 | | 3 5 5 1 | 11 18 1 3 | 92 74 | (-) 54112 | -0.007171 | | 3 5 5 1 | 12 18 1 3 | 93 74 | (-) 54113 | 0.008168 | | 3 5 5 1 | 14 18 1 3 | 95 74 | (-) 54115 | 0.006967 | | 3 5 5 1 | 1 20 1 3 | 82 76 | (-) 54394 | -0.006671 | | 3 5 5 1 | 5 20 1 3 | 86 76 | (-) 54398 | -0.003495 | | 3 5 5 1 | 13 20 2 3 | 109 76 | (-) 54421 | -0.005319 | | 3 5 5 1 | 14 20 2 3 | 110 76 | (-) 54422 | -0.005775 | | 3 5 5 1 | 15 20 2 3 | 111 76 | (-) 54423 | -0.005369 | | 3 5 5 1 | 6 22 2 3 | 102 78 | (+) 54706 | 0.005483 | | 3 5 5 1 | 7 22 2 3 | 103 78 | (+) 54707 | -0.004471 | | 4 5 6 1 | 8 18 1 3 | 119 74 | (-) 54139 | 0.006465 | | 4 5 6 1 | 4 19 1 3 | 115 75 | (-) 54281 | -0.003425 | | 4 5 6 1 | 5 19 1 3 | 116 75 | (+) 54282 | -0.004213 | | 4 5 6 1 | 6 19 1 3 | 117 75 | (-) 54283 | 0.005067 | | 1 5 7 1 | 1 18 1 3 | 120 74 | (-) 54140 | -0.003757 | | 1 5 7 1 | 15 18 1 3 | 134 74 | (-) 54154 | 0.007894 | | 1 5 7 1 | 16 18 1 3 | 135 74 | (-) 54155 | -0.004596 | | 1 5 7 1 | 25 19 1 3 | 144 75 | (-) 54310 | 0.007122 | | 1 5 7 1 | 26 19 1 3 | 145 75 | (-) 54311 | -0.008178 | | 1 5 7 1 | 5 20 1 3 | 124 76 | (-) 54436 | -0.008470 | | 1 5 7 1 | 6 20 1 3 | 125 76 | (-) 54437 | -0.005796 | | 1 5 7 1 | 7 20 1 3 | 126 76 | (-) 54438 | -0.007434 | | 5 1 3 5 | 27 22 1 2 | 80 163 | (-) 67094 | 0.004606 | | 3 1 5 5 | 14 22 1 2 | 95 163 | (-) 67109 | 0.003480 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.005256 | | 4 1 6 5 | 4 21 1 2 | 115 162 | (-) 66983 | 0.006178 | | 8 2 2 6 | 3 2 1 1 | 48 170 | (-) 68084 | 0.003907 | | 5 2 3 6 | 10 2 1 1 | 63 170 | (-) 68099 | 0.003979 | | 3 2 5 6 | 2 1 1 1 | 83 169 | (-) 67973 | 0.004087 | | 6 5 3 2 | 2 13 1 1 | 41 58 | (+) 78011 | 0.005540 | | 6 5 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.004910 | | 4 1 5 6 | 6 16 2 1 | 68 127 | (+) 84938 | 0.003878 | | 3 1 6 6 | 3 16 1 1 | 73 127 | (+) 84943 | 0.004031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.003419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6917 % Double Excitation Contribution (+/-): 0.4139 % / 0.8944 % ||T1||/||T2|| : 8.6854 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 | | 0.757987 | | 3 1 | 1 3 | 31 | | 0.444190 | | 5 7 | 3 1 | 121 | | -0.360087 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | 0.023154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022876 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7686033164 20.9147601483 2 0.7691073114 20.9284745486 3 1.1399874035 31.0206352310 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.092237650753731 @@ 4 2 -198.091733655801022 @@ 4 3 -197.720853563686404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8979 % Double Excitation Contribution : 3.1021 % ||T1||/||T2|| : 5.5890 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 | | -0.692629 | | 7 6 | 1 1 | 71 | | 0.692730 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.044183 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.044182 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.044176 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.044176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6968 % Double Excitation Contribution : 3.3032 % ||T1||/||T2|| : 5.4105 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 | | 0.692495 | | 7 6 | 1 1 | 71 | | 0.692475 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.050314 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.046618 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.046620 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.050316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196669 Printed all double excitations greater than 0.036349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1266 % Double Excitation Contribution : 4.8734 % ||T1||/||T2|| : 4.4181 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 | | 0.687080 | | 3 2 | 1 1 | 25 | | 0.687125 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 4 25 2 3 | 66 79 | 29182 | -0.044805 | | 6 1 7 1 | 11 22 1 2 | 96 49 | 26212 | -0.044809 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.044291 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.044289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195066 Printed all double excitations greater than 0.044151 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7546801393 20.5358912275 2 0.7689990771 20.9255293436 3 1.1322301183 30.8095487629 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.106160827830195 @@ 4 2 -198.091841890097555 @@ 4 3 -197.728610848889531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9692 % Double Excitation Contribution (+/-): 0.3105 % / 0.7203 % ||T1||/||T2|| : 9.7986 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 | | 0.698145 | | 7 6 | 1 1 | 71 | | 0.698139 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.020838 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.020839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8803 % Double Excitation Contribution (+/-): 0.3250 % / 0.7947 % ||T1||/||T2|| : 9.3972 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 | | -0.699828 | | 7 6 | 1 1 | 71 | | 0.699834 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.024197 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.024197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3560 % Double Excitation Contribution (+/-): 0.4962 % / 1.1479 % ||T1||/||T2|| : 7.7347 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 | | 0.696497 | | 3 2 | 1 1 | 25 | | 0.696528 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 3 1 1 2 | 113 16 | (+) 2303 | -0.005846 | | 8 2 6 1 | 3 1 1 2 | 113 16 | (-) 2303 | -0.005868 | | 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.013585 | | 8 2 6 1 | 3 1 1 3 | 113 31 | (+) 4493 | 0.015287 | | 8 2 6 1 | 5 1 1 3 | 115 31 | (+) 4495 | 0.009691 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 7786 | -0.005347 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 8076 | -0.006490 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 8076 | -0.005347 | | 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.013584 | | 3 5 1 6 | 1 11 2 1 | 16 121 | (+) 17536 | -0.005845 | | 3 5 1 6 | 1 11 2 1 | 16 121 | (-) 17536 | 0.005868 | | 3 5 1 6 | 1 11 3 1 | 31 121 | (+) 17551 | 0.015286 | | 3 5 1 6 | 1 13 3 1 | 31 123 | (+) 17843 | 0.009691 | | 4 1 1 1 | 2 22 2 2 | 10 49 | (-) 26126 | 0.013707 | | 4 1 1 1 | 4 22 2 2 | 12 49 | (-) 26128 | 0.007312 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.019378 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (-) 26227 | 0.020914 | | 4 1 1 1 | 4 23 2 2 | 12 50 | (+) 26228 | 0.009339 | | 4 1 1 1 | 4 23 2 2 | 12 50 | (-) 26228 | -0.008796 | | 4 1 1 1 | 6 24 2 3 | 14 78 | (+) 29030 | 0.005455 | | 4 1 1 1 | 7 25 3 3 | 23 79 | (+) 29139 | -0.006777 | | 4 1 1 1 | 7 25 3 3 | 23 79 | (-) 29139 | 0.009352 | | 3 1 2 1 | 1 22 1 2 | 25 49 | (-) 26141 | 0.013177 | | 3 1 2 1 | 3 22 1 2 | 27 49 | (+) 26143 | -0.008774 | | 3 1 2 1 | 3 22 1 2 | 27 49 | (-) 26143 | 0.007576 | | 3 1 2 1 | 14 24 1 3 | 38 78 | (+) 29054 | -0.008134 | | 3 1 2 1 | 14 24 1 3 | 38 78 | (-) 29054 | 0.011199 | | 3 1 2 1 | 15 24 1 3 | 39 78 | (+) 29055 | -0.006798 | | 3 1 2 1 | 15 24 1 3 | 39 78 | (-) 29055 | 0.007311 | | 3 1 2 1 | 1 25 1 3 | 25 79 | (-) 29141 | -0.007410 | | 2 1 3 1 | 3 24 1 3 | 42 78 | (+) 29058 | -0.006349 | | 2 1 3 1 | 3 24 1 3 | 42 78 | (-) 29058 | 0.007132 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.019377 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (-) 29167 | 0.020914 | | 2 1 3 1 | 13 25 1 3 | 52 79 | (+) 29168 | 0.009338 | | 2 1 3 1 | 13 25 1 3 | 52 79 | (-) 29168 | -0.008796 | | 8 1 5 1 | 5 21 1 2 | 59 48 | (+) 26075 | 0.005455 | | 8 1 5 1 | 6 22 2 2 | 68 49 | (+) 26184 | -0.006777 | | 8 1 5 1 | 6 22 2 2 | 68 49 | (-) 26184 | 0.009352 | | 8 1 5 1 | 8 22 2 2 | 70 49 | (-) 26186 | -0.007410 | | 8 1 5 1 | 3 24 2 3 | 65 78 | (-) 29081 | 0.013176 | | 8 1 5 1 | 5 24 2 3 | 67 78 | (-) 29083 | 0.007575 | | 8 1 5 1 | 4 25 2 3 | 66 79 | (+) 29182 | -0.007346 | | 8 1 5 1 | 4 25 2 3 | 66 79 | (-) 29182 | 0.022761 | | 8 1 5 1 | 5 25 2 3 | 67 79 | (-) 29183 | -0.009794 | | 7 1 6 1 | 13 21 1 2 | 83 48 | (+) 26099 | -0.008135 | | 7 1 6 1 | 13 21 1 2 | 83 48 | (-) 26099 | 0.011199 | | 7 1 6 1 | 14 21 1 2 | 84 48 | (+) 26100 | -0.006798 | | 7 1 6 1 | 14 21 1 2 | 84 48 | (-) 26100 | 0.007311 | | 7 1 6 1 | 10 24 1 3 | 80 78 | (-) 29096 | 0.013706 | | 7 1 6 1 | 12 24 1 3 | 82 78 | (-) 29098 | 0.007311 | | 6 1 7 1 | 2 21 1 2 | 87 48 | (+) 26103 | -0.006350 | | 6 1 7 1 | 2 21 1 2 | 87 48 | (-) 26103 | 0.007132 | | 6 1 7 1 | 11 22 1 2 | 96 49 | (+) 26212 | -0.007345 | | 6 1 7 1 | 11 22 1 2 | 96 49 | (-) 26212 | 0.022761 | | 6 1 7 1 | 12 22 1 2 | 97 49 | (-) 26213 | -0.009795 | | 8 2 5 2 | 5 1 1 1 | 59 82 | (+) 29475 | 0.008773 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.011885 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.011882 | | 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.013219 | | 8 1 1 5 | 3 26 3 1 | 19 140 | (-) 76251 | 0.014956 | | 8 1 1 5 | 5 26 3 1 | 21 140 | (-) 76253 | 0.010799 | | 8 1 1 5 | 2 27 1 1 | 2 141 | (+) 76334 | -0.010589 | | 8 1 1 5 | 2 27 1 1 | 2 141 | (-) 76334 | 0.013258 | | 8 1 1 5 | 6 27 1 1 | 6 141 | (-) 76338 | 0.005681 | | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.018501 | | 7 1 2 5 | 6 27 1 1 | 30 141 | (-) 76362 | 0.013322 | | 7 1 2 5 | 7 27 1 1 | 31 141 | (-) 76363 | 0.011380 | | 7 1 2 5 | 9 27 1 1 | 33 141 | (-) 76365 | -0.006064 | | 6 1 3 5 | 6 26 1 1 | 45 140 | (-) 76277 | 0.014542 | | 6 1 3 5 | 7 26 1 1 | 46 140 | (-) 76278 | -0.006634 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.014542 | | 6 1 3 5 | 6 27 1 1 | 45 141 | (+) 76377 | -0.010816 | | 6 1 3 5 | 6 27 1 1 | 45 141 | (-) 76377 | 0.011679 | | 6 1 3 5 | 7 27 1 1 | 46 141 | (+) 76378 | -0.008488 | | 6 1 3 5 | 7 27 1 1 | 46 141 | (-) 76378 | 0.009719 | | 4 1 5 5 | 6 26 1 1 | 60 140 | (-) 76292 | 0.011717 | | 4 1 5 5 | 7 26 1 1 | 61 140 | (-) 76293 | -0.005399 | | 2 1 7 5 | 4 25 1 1 | 89 139 | (-) 76221 | 0.005279 | | 2 1 7 5 | 6 25 1 1 | 91 139 | (-) 76223 | -0.011797 | | 8 2 1 6 | 7 2 2 1 | 15 170 | (-) 79247 | 0.011717 | | 8 2 1 6 | 8 2 2 1 | 16 170 | (-) 79248 | -0.005399 | | 8 2 1 6 | 1 3 1 1 | 1 171 | (-) 79333 | 0.009718 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.018498 | | 8 2 1 6 | 7 3 2 1 | 15 171 | (-) 79347 | 0.013321 | | 8 2 1 6 | 8 3 2 1 | 16 171 | (-) 79348 | 0.011380 | | 8 2 1 6 | 2 3 3 1 | 18 171 | (-) 79350 | -0.006064 | | 7 2 2 6 | 6 2 1 1 | 30 170 | (-) 79262 | 0.014542 | | 7 2 2 6 | 7 2 1 1 | 31 170 | (-) 79263 | -0.006634 | | 4 2 5 6 | 5 1 1 1 | 59 169 | (-) 79191 | 0.005279 | | 4 2 5 6 | 7 1 1 1 | 61 169 | (-) 79193 | -0.011796 | | 3 2 6 6 | 2 2 1 1 | 72 170 | (+) 79304 | -0.010589 | | 3 2 6 6 | 2 2 1 1 | 72 170 | (-) 79304 | 0.013258 | | 3 2 6 6 | 6 2 1 1 | 76 170 | (-) 79308 | 0.005681 | | 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.013218 | | 2 2 7 6 | 4 1 1 1 | 89 169 | (-) 79221 | 0.014955 | | 2 2 7 6 | 6 1 1 1 | 91 169 | (-) 79223 | 0.010799 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.014543 | | 2 2 7 6 | 15 2 1 1 | 100 170 | (-) 79332 | 0.011678 | | 2 2 7 6 | 12 4 1 1 | 97 172 | (+) 79529 | 0.010816 | | 2 2 7 6 | 10 6 1 1 | 95 174 | (+) 79727 | 0.008487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.005129 ******************************************************************************* -------------------------- 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.169 Start vector guessed from diagonal ... selected element no.184 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 0.5719986621 15.5648753620 2 0.5951296923 16.1943027132 3 0.9996423692 27.2016525806 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.288842305077566 @@ 5 2 -198.265711274834672 @@ 5 3 -197.861198597990864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8184 % Double Excitation Contribution : 3.1816 % ||T1||/||T2|| : 5.5164 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 | | 0.694010 | | 3 7 | 1 1 | 184 | | -0.694010 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.037768 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.047474 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.048686 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.047474 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.037768 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.048686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4762 % Double Excitation Contribution : 3.5238 % ||T1||/||T2|| : 5.2325 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 | | 0.692535 | | 3 7 | 1 1 | 184 | | 0.692535 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.039176 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048320 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.039318 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.049373 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.039318 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.048320 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.039176 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.049373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196445 Printed all double excitations greater than 0.037543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2008 % Double Excitation Contribution : 3.7992 % ||T1||/||T2|| : 5.0320 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 | | 0.965588 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.061785 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.061785 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.055746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038983 ******************************************************************************* -------------------------- 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.169 Start vector guessed from diagonal ... selected element no.184 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 0.5432008270 14.7812464073 2 0.5621497398 15.2968725536 3 0.9802119369 26.6729236231 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.317640140156158 @@ 5 2 -198.298691227364657 @@ 5 3 -197.880629030246183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0192 % Double Excitation Contribution (+/-): 0.3532 % / 0.6275 % ||T1||/||T2|| : 10.0479 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 | | 0.697586 | | 3 7 | 1 1 | 184 | | 0.697586 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.021519 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.021519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9298 % Double Excitation Contribution (+/-): 0.3346 % / 0.7356 % ||T1||/||T2|| : 9.6144 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 | | -0.700602 | | 3 7 | 1 1 | 184 | | 0.700602 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.022060 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.022060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7173 % Double Excitation Contribution (+/-): 0.4656 % / 0.8172 % ||T1||/||T2|| : 8.7726 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 | | 0.968002 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.026782 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.030384 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.026782 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.030384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022652 ******************************************************************************* -------------------------- 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. 46 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5043477590 13.7240006456 2 0.6659405599 18.1211644353 3 1.0742332659 29.2313741289 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.356493208180808 @@ 6 2 -198.194900407319778 @@ 6 3 -197.786607701302358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7827 % Double Excitation Contribution : 3.2173 % ||T1||/||T2|| : 5.4847 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 | | 0.966495 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.036502 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.052506 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.040356 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.064055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.035874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5058 % Double Excitation Contribution : 3.4942 % ||T1||/||T2|| : 5.2554 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 | | 0.963585 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.070071 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.059623 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.041563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196475 Printed all double excitations greater than 0.037385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6295 % Double Excitation Contribution : 5.3705 % ||T1||/||T2|| : 4.1977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.961465 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.059567 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.048250 | | 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.073826 | | 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.065268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194555 Printed all double excitations greater than 0.046349 ******************************************************************************* -------------------------- 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. 46 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4903270933 13.3424789240 2 0.6631507427 18.0452496474 3 1.0627408073 28.9186484226 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.370513873892378 @@ 6 2 -198.197690224527179 @@ 6 3 -197.798100159896819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9379 % Double Excitation Contribution (+/-): 0.3418 % / 0.7204 % ||T1||/||T2|| : 9.6514 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 | | 0.979584 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.022628 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.026300 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.028763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8027 % Double Excitation Contribution (+/-): 0.3793 % / 0.8180 % ||T1||/||T2|| : 9.0843 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 | | 0.978668 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.033289 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.026957 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.030120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0905 % Double Excitation Contribution (+/-): 0.6165 % / 1.2930 % ||T1||/||T2|| : 7.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.969675 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.029132 | | 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.036339 | | 4 1 7 1 | 4 8 1 3 | 142 62 | (+) 37956 | -0.029096 | | 4 1 7 1 | 4 8 1 3 | 142 62 | (-) 37956 | 0.032254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198081 Printed all double excitations greater than 0.027637 ******************************************************************************* -------------------------- 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. 54 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5043477590 13.7240006456 2 0.6659405599 18.1211644353 3 1.0742332659 29.2313741289 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.356493208180808 @@ 7 2 -198.194900407319778 @@ 7 3 -197.786607701302358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7827 % Double Excitation Contribution : 3.2173 % ||T1||/||T2|| : 5.4847 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 | | 0.966495 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.040356 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.052506 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.036502 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.064055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.035874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5058 % Double Excitation Contribution : 3.4942 % ||T1||/||T2|| : 5.2554 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 | | 0.963585 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.059623 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.070071 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.041563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196475 Printed all double excitations greater than 0.037385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6295 % Double Excitation Contribution : 5.3705 % ||T1||/||T2|| : 4.1977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.961465 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.048250 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.059567 | | 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.065268 | | 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.073826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194555 Printed all double excitations greater than 0.046349 ******************************************************************************* -------------------------- 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. 54 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4903270933 13.3424789240 2 0.6631507427 18.0452496474 3 1.0627408073 28.9186484226 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.370513873892378 @@ 7 2 -198.197690224527150 @@ 7 3 -197.798100159896876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9379 % Double Excitation Contribution (+/-): 0.3418 % / 0.7204 % ||T1||/||T2|| : 9.6514 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 | | 0.979584 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.022628 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.026300 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.028763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8027 % Double Excitation Contribution (+/-): 0.3793 % / 0.8180 % ||T1||/||T2|| : 9.0843 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 | | 0.978668 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.026957 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.030120 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.033289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0905 % Double Excitation Contribution (+/-): 0.6165 % / 1.2930 % ||T1||/||T2|| : 7.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.969675 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.029132 | | 3 1 5 1 | 1 19 2 3 | 97 73 | (+) 54117 | -0.029096 | | 3 1 5 1 | 1 19 2 3 | 97 73 | (-) 54117 | 0.032254 | | 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.036339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198081 Printed all double excitations greater than 0.027637 ******************************************************************************* -------------------------- 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. 25 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5719982151 15.5648631988 2 0.5758945879 15.6708888958 3 1.3381645797 36.4133105140 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.288842752069968 @@ 8 2 -198.284946379279660 @@ 8 3 -197.522676387492510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8184 % Double Excitation Contribution : 3.1816 % ||T1||/||T2|| : 5.5164 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 | | 0.694011 | | 3 6 | 1 1 | 71 | | 0.694009 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.045082 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.041382 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.041380 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.045080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9037 % Double Excitation Contribution : 3.0963 % ||T1||/||T2|| : 5.5943 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 | | -0.694174 | | 3 6 | 1 1 | 71 | | 0.694211 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.045012 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.039825 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.039822 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.045008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0275 % Double Excitation Contribution : 4.9725 % ||T1||/||T2|| : 4.3716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.687240 | | 7 2 | 1 1 | 25 | | 0.687271 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 3 23 2 2 | 11 50 | 67343 | -0.046086 | | 6 1 3 1 | 12 25 1 3 | 51 79 | 70283 | -0.046087 | | 4 1 5 1 | 4 25 2 3 | 66 79 | 70298 | -0.049744 | | 2 1 7 1 | 11 22 1 2 | 96 49 | 67328 | -0.049743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194964 Printed all double excitations greater than 0.044598 ******************************************************************************* -------------------------- 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. 25 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5621492129 15.2968582153 2 0.5770519789 15.7023831071 3 1.3308715261 36.2148564305 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.298691754288910 @@ 8 2 -198.283788988274580 @@ 8 3 -197.529969441090287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9297 % Double Excitation Contribution (+/-): 0.3346 % / 0.7356 % ||T1||/||T2|| : 9.6144 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 | | 0.700601 | | 3 6 | 1 1 | 71 | | 0.700603 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.021650 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.021649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8643 % Double Excitation Contribution (+/-): 0.3537 % / 0.7820 % ||T1||/||T2|| : 9.3301 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 | | -0.701217 | | 3 6 | 1 1 | 71 | | 0.701222 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.022010 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.022009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3172 % Double Excitation Contribution (+/-): 0.5015 % / 1.1813 % ||T1||/||T2|| : 7.6436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.698104 | | 7 2 | 1 1 | 25 | | 0.698117 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 15 7 1 2 | 99 15 | (-) 2871 | -0.005268 | | 7 4 3 1 | 15 7 1 2 | 114 15 | (-) 2886 | -0.005268 | | 7 4 3 1 | 2 8 1 2 | 101 16 | (+) 3071 | 0.005777 | | 7 4 3 1 | 2 8 1 2 | 101 16 | (-) 3071 | 0.011738 | | 1 4 5 1 | 2 8 1 2 | 116 16 | (+) 3086 | 0.005777 | | 1 4 5 1 | 2 8 1 2 | 116 16 | (-) 3086 | 0.011738 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.013477 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.013195 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.013477 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.013194 | | 1 3 5 2 | 15 6 1 1 | 129 30 | (+) 5871 | -0.015181 | | 1 3 5 2 | 15 6 1 1 | 129 30 | (-) 5871 | -0.014779 | | 1 3 5 2 | 3 6 2 1 | 144 30 | (+) 5886 | -0.015181 | | 1 3 5 2 | 3 6 2 1 | 144 30 | (-) 5886 | -0.014778 | | 1 3 5 2 | 17 7 1 1 | 131 31 | (+) 6071 | -0.009694 | | 1 3 5 2 | 17 7 1 1 | 131 31 | (-) 6071 | -0.010789 | | 1 3 5 2 | 5 7 2 1 | 146 31 | (+) 6086 | -0.009694 | | 1 3 5 2 | 5 7 2 1 | 146 31 | (-) 6086 | -0.010788 | | 5 2 1 3 | 1 5 3 1 | 57 44 | (-) 8571 | 0.006709 | | 5 2 1 3 | 16 5 3 1 | 72 44 | (-) 8586 | 0.005464 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.014616 | | 5 2 1 3 | 27 12 1 1 | 27 51 | (+) 9927 | 0.007839 | | 5 2 1 3 | 15 12 3 1 | 71 51 | (-) 9971 | -0.010011 | | 6 2 2 3 | 2 12 1 1 | 86 51 | (-) 9986 | -0.012871 | | 1 2 5 3 | 14 4 2 1 | 155 43 | (+) 8471 | 0.008066 | | 1 2 5 3 | 14 4 2 1 | 155 43 | (-) 8471 | -0.012871 | | 2 2 6 3 | 2 4 1 1 | 170 43 | (-) 8486 | -0.010011 | | 2 2 6 3 | 3 12 1 1 | 171 51 | (-) 10071 | 0.005464 | | 3 2 7 3 | 3 12 1 1 | 186 51 | (-) 10086 | 0.006709 | | 7 7 3 6 | 14 2 1 1 | 113 72 | (+) 14171 | -0.010586 | | 7 7 3 6 | 14 2 1 1 | 113 72 | (-) 14171 | -0.013318 | | 1 7 5 6 | 14 2 1 1 | 128 72 | (+) 14186 | -0.010586 | | 1 7 5 6 | 14 2 1 1 | 128 72 | (-) 14186 | -0.013318 | | 1 7 5 6 | 3 4 1 1 | 117 74 | (-) 14571 | -0.005718 | | 1 7 5 6 | 18 4 1 1 | 132 74 | (-) 14586 | -0.005718 | | 5 6 1 7 | 13 1 2 1 | 41 86 | (-) 16871 | -0.021015 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.016768 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (-) 16886 | -0.017018 | | 5 6 1 7 | 15 2 2 1 | 43 87 | (-) 17071 | -0.011407 | | 5 6 1 7 | 2 2 3 1 | 58 87 | (+) 17086 | -0.008547 | | 5 6 1 7 | 2 2 3 1 | 58 87 | (-) 17086 | -0.009721 | | 5 6 1 7 | 17 3 2 1 | 45 88 | (-) 17271 | 0.006024 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.005373 | | 5 6 1 7 | 1 9 3 1 | 57 94 | (-) 18471 | -0.011482 | | 5 6 1 7 | 16 9 3 1 | 72 94 | (-) 18486 | -0.013200 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.005373 | | 1 6 5 7 | 27 1 1 1 | 141 86 | (-) 16971 | -0.013201 | | 1 6 5 7 | 15 1 2 1 | 156 86 | (+) 16986 | -0.010956 | | 1 6 5 7 | 15 1 2 1 | 156 86 | (-) 16986 | -0.011482 | | 1 6 5 7 | 14 8 2 1 | 155 93 | (-) 18371 | -0.017020 | | 1 6 5 7 | 16 9 2 1 | 157 94 | (-) 18571 | -0.009721 | | 2 6 6 7 | 2 8 1 1 | 170 93 | (-) 18386 | -0.021012 | | 2 6 6 7 | 4 9 1 1 | 172 94 | (-) 18586 | -0.011407 | | 2 6 6 7 | 6 10 1 1 | 174 95 | (-) 18786 | 0.006024 | | 1 3 6 1 | 10 1 1 2 | 121 16 | (-) 22111 | -0.005967 | | 2 4 5 2 | 15 1 1 1 | 96 46 | (+) 26466 | 0.007498 | | 2 4 5 2 | 15 3 1 1 | 96 48 | (+) 26758 | -0.005352 | | 4 2 6 1 | 2 1 1 2 | 113 16 | (-) 43419 | -0.005967 | | 3 1 5 2 | 15 9 1 1 | 96 54 | (+) 48950 | 0.007497 | | 3 1 5 2 | 15 11 1 1 | 96 56 | (+) 49242 | -0.005352 | | 8 1 1 1 | 2 22 2 2 | 10 49 | (-) 67242 | 0.015185 | | 8 1 1 1 | 4 22 2 2 | 12 49 | (-) 67244 | 0.006964 | | 8 1 1 1 | 3 23 2 2 | 11 50 | (-) 67343 | 0.020416 | | 8 1 1 1 | 4 23 2 2 | 12 50 | (+) 67344 | 0.011153 | | 8 1 1 1 | 4 23 2 2 | 12 50 | (-) 67344 | -0.009196 | | 8 1 1 1 | 7 25 3 3 | 23 79 | (-) 70255 | 0.010291 | | 7 1 2 1 | 1 22 1 2 | 25 49 | (-) 67257 | 0.014046 | | 7 1 2 1 | 3 22 1 2 | 27 49 | (-) 67259 | 0.006778 | | 7 1 2 1 | 14 24 1 3 | 38 78 | (+) 70170 | -0.009363 | | 7 1 2 1 | 14 24 1 3 | 38 78 | (-) 70170 | 0.010920 | | 7 1 2 1 | 15 24 1 3 | 39 78 | (+) 70171 | -0.007053 | | 7 1 2 1 | 15 24 1 3 | 39 78 | (-) 70171 | 0.009039 | | 7 1 2 1 | 1 25 1 3 | 25 79 | (-) 70257 | -0.008497 | | 6 1 3 1 | 3 24 1 3 | 42 78 | (+) 70174 | -0.006957 | | 6 1 3 1 | 3 24 1 3 | 42 78 | (-) 70174 | 0.007575 | | 6 1 3 1 | 12 25 1 3 | 51 79 | (-) 70283 | 0.020416 | | 6 1 3 1 | 13 25 1 3 | 52 79 | (+) 70284 | 0.011152 | | 6 1 3 1 | 13 25 1 3 | 52 79 | (-) 70284 | -0.009196 | | 4 1 5 1 | 6 22 2 2 | 68 49 | (-) 67300 | 0.010292 | | 4 1 5 1 | 8 22 2 2 | 70 49 | (-) 67302 | -0.008497 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | -0.014616 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (-) 70197 | 0.014045 | | 4 1 5 1 | 5 24 2 3 | 67 78 | (+) 70199 | -0.007838 | | 4 1 5 1 | 5 24 2 3 | 67 78 | (-) 70199 | 0.006778 | | 4 1 5 1 | 4 25 2 3 | 66 79 | (+) 70298 | -0.008066 | | 4 1 5 1 | 4 25 2 3 | 66 79 | (-) 70298 | 0.022269 | | 4 1 5 1 | 5 25 2 3 | 67 79 | (-) 70299 | -0.010237 | | 3 1 6 1 | 13 21 1 2 | 83 48 | (+) 67215 | -0.009364 | | 3 1 6 1 | 13 21 1 2 | 83 48 | (-) 67215 | 0.010921 | | 3 1 6 1 | 14 21 1 2 | 84 48 | (+) 67216 | -0.007053 | | 3 1 6 1 | 14 21 1 2 | 84 48 | (-) 67216 | 0.009040 | | 3 1 6 1 | 10 24 1 3 | 80 78 | (-) 70212 | 0.015185 | | 3 1 6 1 | 12 24 1 3 | 82 78 | (-) 70214 | 0.006964 | | 2 1 7 1 | 2 21 1 2 | 87 48 | (+) 67219 | -0.006957 | | 2 1 7 1 | 2 21 1 2 | 87 48 | (-) 67219 | 0.007575 | | 2 1 7 1 | 11 22 1 2 | 96 49 | (-) 67328 | 0.022269 | | 2 1 7 1 | 12 22 1 2 | 97 49 | (-) 67329 | -0.010237 | | 4 5 5 5 | 8 3 2 2 | 70 142 | (+) 76602 | 0.010956 | | 4 5 5 5 | 5 5 2 2 | 67 144 | (+) 76799 | 0.008547 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.016768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.005189 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 : -198.8608409671796551 Iter. 1: Coupled cluster CCSD energy : -198.8581478474981452 Iter. 2: Coupled cluster CCSD energy : -198.8627246265494364 Iter. 3: Coupled cluster CCSD energy : -198.8631956627739044 Iter. 4: Coupled cluster CCSD energy : -198.8631620611554922 Iter. 5: Coupled cluster CCSD energy : -198.8631788449025635 Iter. 6: Coupled cluster CCSD energy : -198.8631787658283088 Iter. 7: Coupled cluster CCSD energy : -198.8631784352501768 Iter. 8: Coupled cluster CCSD energy : -198.8631783870679328 Iter. 9: Coupled cluster CCSD energy : -198.8631783642878190 Iter. 10: Coupled cluster CCSD energy : -198.8631783629072345 CCSD energy converged to within 0.10D-07 is -198.863178362907 Final 2-norm of the CC vector function: 1.80748258D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.2536794596 Total RSTAR energy: -198.8608409672 Total CCSD energy: -198.8631783629 +--------------------------------------------+ ! 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 0.7740560948 21.0631377946 2 0.8496548328 23.1202841004 3 1.0541081082 28.6837407309 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.089122268144678 @@ 1 2 -198.013523530135899 @@ 1 3 -197.809070254712395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2543 % Double Excitation Contribution : 2.7457 % ||T1||/||T2|| : 5.9515 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 | | -0.693753 | | 7 7 | 1 1 | 183 | | 0.693753 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.033336 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.033336 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.048203 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.048203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8214 % Double Excitation Contribution : 3.1786 % ||T1||/||T2|| : 5.5191 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 | | 0.679932 | | 7 7 | 1 1 | 183 | | 0.679932 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.046989 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.070653 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.046989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5751 % Double Excitation Contribution : 3.4249 % ||T1||/||T2|| : 5.3102 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 | | 0.947164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.043648 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.047856 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.047856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196545 Printed all double excitations greater than 0.037013 -------------------------- 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 0.7368788181 20.0514926351 2 0.7594602726 20.6659652712 3 0.9975639888 27.1450969743 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.126299544823468 @@ 1 2 -198.103718090259633 @@ 1 3 -197.865614374068087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1951 % Double Excitation Contribution (+/-): 0.3646 % / 0.4403 % ||T1||/||T2|| : 11.1011 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 | | 0.687877 | | 7 7 | 1 1 | 183 | | 0.687877 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.031337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0719 % Double Excitation Contribution (+/-): 0.2372 % / 0.6909 % ||T1||/||T2|| : 10.3318 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 | | 0.697549 | | 7 7 | 1 1 | 183 | | -0.697549 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.037712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9566 % Double Excitation Contribution (+/-): 0.3035 % / 0.7399 % ||T1||/||T2|| : 9.7385 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 | | 0.956615 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.024576 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.024576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020430 ******************************************************************************* -------------------------- 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 0.5134317782 13.9711893831 2 0.9320246275 25.3616802325 3 1.0803364045 29.3974489781 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.349746584675842 @@ 2 2 -197.931153735390353 @@ 2 3 -197.782841958434318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6819 % Double Excitation Contribution : 3.3181 % ||T1||/||T2|| : 5.3979 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 | | 0.975492 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.044080 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.070831 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.055608 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.039394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4289 % Double Excitation Contribution : 2.5711 % ||T1||/||T2|| : 6.1558 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 | | 0.756271 | | 5 6 | 3 1 | 113 | | -0.598091 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 11 11 1 3 | 56 65 | 9400 | -0.010298 | | 1 1 2 1 | 12 11 1 3 | 57 65 | 9401 | 0.008049 | | 5 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.010444 | | 5 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008262 | | 5 1 6 1 | 13 20 1 2 | 123 47 | 6839 | 0.006501 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.012680 | | 2 3 1 3 | 2 3 2 1 | 17 99 | 14325 | 0.010298 | | 2 3 1 3 | 3 3 2 1 | 18 99 | 14326 | -0.008049 | | 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.010484 | | 2 5 1 5 | 7 12 2 2 | 22 151 | 21922 | -0.008687 | | 2 5 1 5 | 11 12 2 2 | 26 151 | 21926 | -0.006947 | | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.017615 | | 2 5 1 5 | 5 13 1 2 | 5 152 | 22051 | 0.008881 | | 2 5 1 5 | 13 14 1 2 | 13 153 | 22205 | 0.015663 | | 2 5 1 5 | 14 14 1 2 | 14 153 | 22206 | -0.008078 | | 2 5 1 5 | 10 14 3 2 | 40 153 | 22232 | -0.014055 | | 2 5 1 5 | 11 14 3 2 | 41 153 | 22233 | 0.009508 | | 2 5 1 5 | 5 16 1 2 | 5 155 | 22489 | 0.006579 | | 2 5 1 5 | 14 16 2 2 | 29 155 | 22513 | -0.009944 | | 2 5 1 5 | 15 16 2 2 | 30 155 | 22514 | -0.009593 | | 2 5 1 5 | 3 16 3 2 | 33 155 | 22517 | -0.011338 | | 2 5 1 5 | 11 17 1 2 | 11 156 | 22641 | -0.015668 | | 2 5 1 5 | 12 17 1 2 | 12 156 | 22642 | 0.010753 | | 2 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.006979 | | 1 5 2 5 | 12 11 1 2 | 57 150 | 21811 | -0.008318 | | 1 5 2 5 | 4 12 1 2 | 49 151 | 21949 | -0.018685 | | 1 5 2 5 | 6 12 1 2 | 51 151 | 21951 | -0.010342 | | 1 5 2 5 | 19 12 1 2 | 64 151 | 21964 | -0.011314 | | 1 5 2 5 | 21 12 1 2 | 66 151 | 21966 | -0.007149 | | 1 5 2 5 | 4 13 1 2 | 49 152 | 22095 | 0.007426 | | 1 5 2 5 | 10 14 1 2 | 55 153 | 22247 | -0.012465 | | 1 5 2 5 | 11 14 1 2 | 56 153 | 22248 | 0.006492 | | 1 5 2 5 | 19 15 1 2 | 64 154 | 22402 | -0.010349 | | 1 5 2 5 | 20 15 1 2 | 65 154 | 22403 | 0.008330 | | 1 5 2 5 | 11 16 1 2 | 56 155 | 22540 | -0.010282 | | 1 5 2 5 | 13 16 1 2 | 58 155 | 22542 | -0.008159 | | 1 5 2 5 | 26 16 1 2 | 71 155 | 22555 | -0.012019 | | 1 5 2 5 | 2 18 1 2 | 47 157 | 22823 | -0.007967 | | 1 5 2 5 | 3 18 1 2 | 48 157 | 22824 | 0.006568 | | 4 5 3 5 | 1 16 1 2 | 73 155 | 22557 | -0.008627 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.023678 | | 6 5 5 5 | 5 11 1 2 | 85 150 | 21839 | -0.008668 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.015974 | | 6 5 5 5 | 12 12 2 2 | 107 151 | 22007 | -0.011795 | | 6 5 5 5 | 14 12 2 2 | 109 151 | 22009 | 0.017205 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.028588 | | 5 5 6 5 | 26 12 1 2 | 136 151 | 22036 | 0.011159 | | 5 5 6 5 | 27 12 1 2 | 137 151 | 22037 | -0.006580 | | 5 5 6 5 | 5 13 1 2 | 115 152 | 22161 | -0.011277 | | 5 5 6 5 | 4 16 1 2 | 114 155 | 22598 | -0.008903 | | 5 5 6 5 | 13 20 1 2 | 123 159 | 23191 | 0.007236 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.010538 | | 8 5 7 5 | 4 16 1 2 | 142 155 | 22626 | -0.016818 | | 8 5 7 5 | 5 16 1 2 | 143 155 | 22627 | 0.012897 | | 2 7 1 7 | 10 6 2 1 | 25 188 | 27327 | 0.010349 | | 2 7 1 7 | 11 6 2 1 | 26 188 | 27328 | -0.008330 | | 4 7 3 7 | 4 7 1 1 | 76 189 | 27524 | 0.006979 | | 3 7 2 5 | 15 9 1 2 | 39 104 | 39101 | 0.008058 | | 2 7 3 5 | 1 9 1 2 | 40 104 | 39102 | -0.006706 | | 6 5 1 1 | 10 8 1 3 | 10 64 | 52570 | -0.012066 | | 6 5 1 1 | 11 8 1 3 | 11 64 | 52571 | 0.007143 | | 6 5 1 1 | 5 9 2 3 | 20 65 | 52726 | -0.011878 | | 6 5 1 1 | 6 9 2 3 | 21 65 | 52727 | 0.014423 | | 6 5 1 1 | 8 9 2 3 | 23 65 | 52729 | 0.011039 | | 6 5 1 1 | 1 10 1 3 | 1 66 | 52853 | 0.011402 | | 6 5 1 1 | 2 10 1 3 | 2 66 | 52854 | 0.009759 | | 5 5 2 1 | 7 8 1 3 | 52 64 | 52612 | -0.014599 | | 5 5 2 1 | 11 8 1 3 | 56 64 | 52616 | -0.007936 | | 5 5 2 1 | 2 9 1 3 | 47 65 | 52753 | 0.016334 | | 5 5 2 1 | 3 9 1 3 | 48 65 | 52754 | -0.008447 | | 5 5 2 1 | 17 9 1 3 | 62 65 | 52768 | 0.011740 | | 8 5 3 1 | 6 8 1 3 | 79 64 | 52639 | -0.018716 | | 8 5 3 1 | 7 8 1 3 | 80 64 | 52640 | -0.015248 | | 8 5 3 1 | 8 8 1 3 | 81 64 | 52641 | -0.015657 | | 2 5 5 1 | 4 7 1 3 | 85 63 | 52499 | -0.006989 | | 2 5 5 1 | 6 7 1 3 | 87 63 | 52501 | 0.019018 | | 2 5 5 1 | 8 7 1 3 | 89 63 | 52503 | 0.007103 | | 2 5 5 1 | 9 7 1 3 | 90 63 | 52504 | 0.006464 | | 2 5 5 1 | 2 8 1 3 | 83 64 | 52643 | 0.009628 | | 2 5 5 1 | 13 8 1 3 | 94 64 | 52654 | -0.013797 | | 2 5 5 1 | 14 8 1 3 | 95 64 | 52655 | -0.012480 | | 2 5 5 1 | 15 8 1 3 | 96 64 | 52656 | -0.012347 | | 2 5 5 1 | 2 8 2 3 | 98 64 | 52658 | 0.007205 | | 2 5 5 1 | 8 9 2 3 | 104 65 | 52810 | 0.011656 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.016214 | | 1 5 6 1 | 4 7 1 3 | 115 63 | 52529 | -0.019238 | | 1 5 6 1 | 6 7 1 3 | 117 63 | 52531 | -0.014719 | | 1 5 6 1 | 27 8 1 3 | 138 64 | 52698 | 0.011353 | | 1 5 6 1 | 20 9 1 3 | 131 65 | 52837 | 0.009932 | | 1 5 6 1 | 21 9 1 3 | 132 65 | 52838 | 0.015907 | | 1 5 6 1 | 22 9 1 3 | 133 65 | 52839 | 0.009001 | | 1 5 6 1 | 24 9 1 3 | 135 65 | 52841 | -0.009096 | | 4 5 7 1 | 3 7 1 3 | 141 63 | 52555 | -0.016588 | | 4 5 7 1 | 4 7 1 3 | 142 63 | 52556 | 0.010204 | | 4 5 7 1 | 1 8 1 3 | 139 64 | 52699 | -0.021188 | | 4 5 7 1 | 3 8 1 3 | 141 64 | 52701 | -0.007125 | | 4 5 7 1 | 8 9 1 3 | 146 65 | 52852 | 0.012501 | | 6 1 1 5 | 7 13 1 2 | 7 154 | 65707 | -0.008976 | | 5 1 2 5 | 25 18 1 2 | 70 159 | 66500 | -0.007235 | | 5 1 2 5 | 27 24 1 2 | 72 165 | 67378 | -0.008529 | | 5 1 2 5 | 28 24 1 2 | 73 165 | 67379 | 0.007931 | | 8 1 3 5 | 2 24 1 2 | 75 165 | 67381 | 0.006634 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.017376 | | 2 1 5 5 | 6 11 2 2 | 102 152 | 65510 | -0.012556 | | 2 1 5 5 | 13 13 1 2 | 94 154 | 65794 | -0.007106 | | 2 1 5 5 | 8 17 2 2 | 104 158 | 66388 | 0.010425 | | 2 1 5 5 | 9 17 2 2 | 105 158 | 66389 | -0.013516 | | 2 1 5 5 | 4 18 1 2 | 85 159 | 66515 | -0.007585 | | 1 1 6 5 | 27 18 1 1 | 138 132 | 62626 | -0.007476 | | 1 1 6 5 | 26 10 1 2 | 137 151 | 65399 | -0.009057 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.007877 | | 1 1 6 5 | 6 11 1 2 | 117 152 | 65525 | -0.010566 | | 1 1 6 5 | 1 15 1 2 | 112 156 | 66104 | 0.008446 | | 1 1 6 5 | 16 15 1 2 | 127 156 | 66119 | 0.007668 | | 8 3 3 7 | 7 5 1 1 | 80 188 | 70744 | 0.007106 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.009505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.006414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2316 % Double Excitation Contribution : 4.7684 % ||T1||/||T2|| : 4.4690 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 | | 0.795167 | | 2 1 | 1 3 | 31 | | 0.499533 | | 5 6 | 3 1 | 113 | | -0.195677 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.051086 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.069073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.043673 ******************************************************************************* -------------------------- 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 0.4951191635 13.4728777872 2 0.8746847463 23.8013826949 3 1.0478250095 28.5127689188 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.368059199425005 @@ 2 2 -197.988493616581735 @@ 2 3 -197.815353353389924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9555 % Double Excitation Contribution (+/-): 0.2939 % / 0.7506 % ||T1||/||T2|| : 9.7335 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 | | 0.978434 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.032224 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.022930 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.027819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2028 % Double Excitation Contribution (+/-): 0.1966 % / 0.6006 % ||T1||/||T2|| : 11.1554 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 | | 0.711645 | | 5 6 | 3 1 | 113 | | -0.652432 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 11 11 1 3 | 56 65 | (-) 9400 | -0.004836 | | 1 1 2 1 | 12 11 1 3 | 57 65 | (-) 9401 | 0.004535 | | 6 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.004674 | | 6 1 5 1 | 6 8 2 3 | 101 62 | (+) 9007 | -0.006187 | | 5 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.004813 | | 5 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004488 | | 5 1 6 1 | 17 8 1 3 | 127 62 | (+) 9033 | 0.004779 | | 8 1 7 1 | 4 8 1 3 | 142 62 | (-) 9048 | -0.003781 | | 2 3 1 3 | 2 3 2 1 | 17 99 | (-) 14325 | 0.004836 | | 2 3 1 3 | 3 3 2 1 | 18 99 | (-) 14326 | -0.004535 | | 2 5 1 5 | 13 11 1 2 | 13 150 | (+) 21767 | 0.004667 | | 2 5 1 5 | 13 11 1 2 | 13 150 | (-) 21767 | -0.006662 | | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.004783 | | 2 5 1 5 | 12 12 2 2 | 27 151 | (+) 21927 | -0.003918 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.004053 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.007044 | | 2 5 1 5 | 5 13 1 2 | 5 152 | (-) 22051 | -0.003663 | | 2 5 1 5 | 14 14 1 2 | 14 153 | (-) 22206 | -0.004622 | | 2 5 1 5 | 10 14 3 2 | 40 153 | (-) 22232 | -0.004062 | | 2 5 1 5 | 14 16 2 2 | 29 155 | (-) 22513 | 0.005868 | | 2 5 1 5 | 15 16 2 2 | 30 155 | (-) 22514 | 0.004827 | | 2 5 1 5 | 3 16 3 2 | 33 155 | (-) 22517 | 0.005783 | | 2 5 1 5 | 11 17 1 2 | 11 156 | (+) 22641 | -0.006965 | | 2 5 1 5 | 11 17 1 2 | 11 156 | (-) 22641 | 0.008048 | | 2 5 1 5 | 12 17 1 2 | 12 156 | (+) 22642 | 0.004275 | | 2 5 1 5 | 12 17 1 2 | 12 156 | (-) 22642 | -0.005442 | | 1 5 2 5 | 11 11 1 2 | 56 150 | (-) 21810 | -0.003889 | | 1 5 2 5 | 12 11 1 2 | 57 150 | (-) 21811 | -0.003681 | | 1 5 2 5 | 13 11 1 2 | 58 150 | (-) 21812 | 0.008419 | | 1 5 2 5 | 4 12 1 2 | 49 151 | (-) 21949 | 0.005825 | | 1 5 2 5 | 5 12 1 2 | 50 151 | (+) 21950 | 0.007588 | | 1 5 2 5 | 6 12 1 2 | 51 151 | (-) 21951 | 0.003881 | | 1 5 2 5 | 19 12 1 2 | 64 151 | (-) 21964 | 0.004561 | | 1 5 2 5 | 10 14 1 2 | 55 153 | (+) 22247 | -0.004103 | | 1 5 2 5 | 10 14 1 2 | 55 153 | (-) 22247 | 0.006535 | | 1 5 2 5 | 19 15 1 2 | 64 154 | (-) 22402 | -0.004861 | | 1 5 2 5 | 20 15 1 2 | 65 154 | (-) 22403 | 0.004568 | | 1 5 2 5 | 11 16 1 2 | 56 155 | (+) 22540 | -0.006281 | | 1 5 2 5 | 11 16 1 2 | 56 155 | (-) 22540 | 0.005982 | | 1 5 2 5 | 13 16 1 2 | 58 155 | (+) 22542 | -0.004431 | | 1 5 2 5 | 13 16 1 2 | 58 155 | (-) 22542 | 0.004304 | | 1 5 2 5 | 26 16 1 2 | 71 155 | (+) 22555 | -0.005239 | | 1 5 2 5 | 26 16 1 2 | 71 155 | (-) 22555 | 0.006168 | | 4 5 3 5 | 4 13 1 2 | 76 152 | (+) 22122 | -0.003948 | | 4 5 3 5 | 6 13 1 2 | 78 152 | (+) 22124 | 0.003954 | | 4 5 3 5 | 1 16 1 2 | 73 155 | (-) 22557 | 0.004401 | | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.006809 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.006668 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.010579 | | 6 5 5 5 | 5 11 2 2 | 100 150 | (-) 21854 | 0.003935 | | 6 5 5 5 | 12 12 2 2 | 107 151 | (-) 22007 | 0.005027 | | 6 5 5 5 | 14 12 2 2 | 109 151 | (-) 22009 | -0.005160 | | 6 5 5 5 | 5 13 2 2 | 100 152 | (+) 22146 | -0.008144 | | 6 5 5 5 | 5 13 2 2 | 100 152 | (-) 22146 | 0.004326 | | 6 5 5 5 | 6 13 2 2 | 101 152 | (+) 22147 | -0.006165 | | 6 5 5 5 | 7 13 2 2 | 102 152 | (+) 22148 | -0.006441 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.011949 | | 5 5 6 5 | 26 12 1 2 | 136 151 | (-) 22036 | -0.006366 | | 5 5 6 5 | 5 13 1 2 | 115 152 | (+) 22161 | -0.003704 | | 5 5 6 5 | 5 13 1 2 | 115 152 | (-) 22161 | 0.005785 | | 5 5 6 5 | 4 16 1 2 | 114 155 | (+) 22598 | -0.004779 | | 5 5 6 5 | 4 16 1 2 | 114 155 | (-) 22598 | 0.004340 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (+) 21752 | 0.004427 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.006869 | | 8 5 7 5 | 4 16 1 2 | 142 155 | (-) 22626 | 0.004735 | | 8 5 7 5 | 5 16 1 2 | 143 155 | (-) 22627 | -0.003762 | | 2 7 1 7 | 10 6 2 1 | 25 188 | (-) 27327 | 0.004861 | | 2 7 1 7 | 11 6 2 1 | 26 188 | (-) 27328 | -0.004568 | | 4 3 1 1 | 8 7 3 3 | 24 37 | (+) 32386 | 0.004005 | | 4 3 1 1 | 8 10 2 3 | 16 40 | (+) 32678 | 0.004716 | | 4 3 1 1 | 1 10 3 3 | 17 40 | (+) 32679 | -0.004357 | | 3 3 2 1 | 1 7 1 3 | 25 37 | (+) 32387 | -0.004531 | | 8 3 5 1 | 8 8 2 3 | 70 38 | (+) 32532 | 0.005714 | | 7 3 6 1 | 1 8 1 3 | 71 38 | (+) 32533 | -0.006022 | | 3 7 2 5 | 15 9 1 2 | 39 104 | (-) 39101 | -0.003850 | | 2 7 3 5 | 2 9 1 2 | 41 104 | (-) 39103 | 0.008478 | | 6 7 7 5 | 2 10 1 2 | 87 105 | (-) 39249 | -0.004036 | | 6 5 1 1 | 10 8 1 3 | 10 64 | (+) 52570 | -0.004440 | | 6 5 1 1 | 10 8 1 3 | 10 64 | (-) 52570 | 0.005827 | | 6 5 1 1 | 5 9 2 3 | 20 65 | (-) 52726 | 0.007352 | | 6 5 1 1 | 6 9 2 3 | 21 65 | (-) 52727 | -0.008697 | | 6 5 1 1 | 8 9 2 3 | 23 65 | (-) 52729 | -0.006278 | | 6 5 1 1 | 1 10 1 3 | 1 66 | (-) 52853 | -0.006191 | | 6 5 1 1 | 2 10 1 3 | 2 66 | (-) 52854 | -0.005394 | | 5 5 2 1 | 7 8 1 3 | 52 64 | (-) 52612 | 0.007143 | | 5 5 2 1 | 11 8 1 3 | 56 64 | (-) 52616 | 0.003782 | | 5 5 2 1 | 2 9 1 3 | 47 65 | (-) 52753 | -0.007495 | | 5 5 2 1 | 3 9 1 3 | 48 65 | (-) 52754 | 0.004019 | | 5 5 2 1 | 17 9 1 3 | 62 65 | (+) 52768 | 0.004801 | | 5 5 2 1 | 17 9 1 3 | 62 65 | (-) 52768 | -0.006357 | | 8 5 3 1 | 6 8 1 3 | 79 64 | (-) 52639 | 0.009557 | | 8 5 3 1 | 7 8 1 3 | 80 64 | (-) 52640 | 0.006883 | | 8 5 3 1 | 8 8 1 3 | 81 64 | (-) 52641 | 0.008107 | | 2 5 5 1 | 6 7 1 3 | 87 63 | (-) 52501 | -0.007437 | | 2 5 5 1 | 2 8 1 3 | 83 64 | (-) 52643 | -0.004355 | | 2 5 5 1 | 13 8 1 3 | 94 64 | (-) 52654 | 0.006698 | | 2 5 5 1 | 14 8 1 3 | 95 64 | (-) 52655 | 0.005731 | | 2 5 5 1 | 15 8 1 3 | 96 64 | (-) 52656 | 0.005829 | | 2 5 5 1 | 8 9 2 3 | 104 65 | (-) 52810 | -0.008142 | | 2 5 5 1 | 8 12 1 3 | 89 68 | (-) 53233 | -0.003781 | | 1 5 6 1 | 3 7 1 3 | 114 63 | (-) 52528 | -0.006665 | | 1 5 6 1 | 4 7 1 3 | 115 63 | (-) 52529 | 0.008180 | | 1 5 6 1 | 6 7 1 3 | 117 63 | (-) 52531 | 0.006726 | | 1 5 6 1 | 26 8 1 3 | 137 64 | (-) 52697 | -0.004019 | | 1 5 6 1 | 20 9 1 3 | 131 65 | (-) 52837 | -0.013045 | | 1 5 6 1 | 21 9 1 3 | 132 65 | (-) 52838 | -0.006200 | | 1 5 6 1 | 22 9 1 3 | 133 65 | (-) 52839 | -0.009106 | | 1 5 6 1 | 13 11 1 3 | 124 67 | (+) 53122 | 0.004387 | | 4 5 7 1 | 3 7 1 3 | 141 63 | (-) 52555 | 0.007289 | | 4 5 7 1 | 4 7 1 3 | 142 63 | (-) 52556 | -0.004496 | | 4 5 7 1 | 1 8 1 3 | 139 64 | (-) 52699 | 0.005336 | | 4 5 7 1 | 8 9 1 3 | 146 65 | (-) 52852 | -0.006797 | | 5 1 2 5 | 10 16 1 2 | 55 157 | (-) 66193 | 0.003674 | | 5 1 2 5 | 25 18 1 2 | 70 159 | (-) 66500 | 0.003714 | | 2 1 5 5 | 9 17 2 2 | 105 158 | (-) 66389 | 0.004287 | | 2 1 5 5 | 4 18 1 2 | 85 159 | (+) 66515 | -0.003847 | | 2 1 5 5 | 4 18 1 2 | 85 159 | (-) 66515 | 0.003647 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.007300 | | 1 1 6 5 | 26 10 1 2 | 137 151 | (-) 65399 | 0.009391 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.004485 | | 1 1 6 5 | 6 11 1 2 | 117 152 | (+) 65525 | -0.003783 | | 1 1 6 5 | 6 11 1 2 | 117 152 | (-) 65525 | 0.005024 | | 1 1 6 5 | 16 15 1 2 | 127 156 | (-) 66119 | -0.003711 | | 3 3 6 5 | 6 7 1 2 | 76 103 | (-) 82546 | 0.005189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.003571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6750 % Double Excitation Contribution (+/-): 0.3362 % / 0.9888 % ||T1||/||T2|| : 8.6297 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 | | 0.748279 | | 2 1 | 1 3 | 31 | | 0.448832 | | 5 6 | 3 1 | 113 | | -0.363952 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.028590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023022 ******************************************************************************* -------------------------- 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 0.5134317782 13.9711893831 2 0.9320246275 25.3616802325 3 1.0803364045 29.3974489781 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.349746584675842 @@ 3 2 -197.931153735390353 @@ 3 3 -197.782841958434290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6819 % Double Excitation Contribution : 3.3181 % ||T1||/||T2|| : 5.3979 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 | | 0.975492 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.044080 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.055608 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.070831 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.039394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4289 % Double Excitation Contribution : 2.5711 % ||T1||/||T2|| : 6.1558 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 | | 0.756271 | | 5 7 | 3 1 | 121 | | -0.598091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 22 2 3 | 26 76 | 10976 | 0.010298 | | 3 1 1 1 | 12 22 2 3 | 27 76 | 10977 | -0.008049 | | 7 1 5 1 | 5 8 2 3 | 100 62 | 9006 | 0.010298 | | 7 1 5 1 | 6 8 2 3 | 101 62 | 9007 | -0.008049 | | 8 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.010444 | | 8 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008262 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.012680 | | 5 1 7 1 | 5 20 1 2 | 123 47 | 6839 | 0.006501 | | 3 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.008318 | | 3 5 1 5 | 4 23 2 2 | 19 162 | 23525 | -0.011314 | | 3 5 1 5 | 6 23 2 2 | 21 162 | 23527 | -0.007149 | | 3 5 1 5 | 4 23 3 2 | 34 162 | 23540 | -0.018685 | | 3 5 1 5 | 6 23 3 2 | 36 162 | 23542 | -0.010342 | | 3 5 1 5 | 4 24 2 2 | 19 163 | 23671 | 0.007426 | | 3 5 1 5 | 10 25 1 2 | 10 164 | 23808 | -0.012465 | | 3 5 1 5 | 11 25 1 2 | 11 164 | 23809 | 0.006492 | | 3 5 1 5 | 10 25 2 2 | 25 164 | 23823 | -0.014055 | | 3 5 1 5 | 11 25 2 2 | 26 164 | 23824 | 0.009508 | | 3 5 1 5 | 4 26 3 2 | 34 165 | 23978 | 0.010349 | | 3 5 1 5 | 5 26 3 2 | 35 165 | 23979 | -0.008330 | | 3 5 1 5 | 3 27 1 2 | 3 166 | 24093 | -0.011338 | | 3 5 1 5 | 11 27 2 2 | 26 166 | 24116 | -0.012019 | | 3 5 1 5 | 13 27 2 2 | 28 166 | 24118 | -0.008627 | | 3 5 1 5 | 11 27 3 2 | 41 166 | 24131 | -0.010282 | | 3 5 1 5 | 13 27 3 2 | 43 166 | 24133 | -0.008159 | | 1 5 3 5 | 4 11 1 2 | 57 150 | 21811 | 0.010349 | | 1 5 3 5 | 5 11 1 2 | 58 150 | 21812 | -0.008330 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.015974 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.023678 | | 1 5 3 5 | 17 22 1 2 | 70 161 | 23430 | -0.008668 | | 1 5 3 5 | 24 23 1 2 | 77 162 | 23583 | -0.011795 | | 1 5 3 5 | 26 23 1 2 | 79 162 | 23585 | 0.017205 | | 1 5 3 5 | 17 24 1 2 | 70 163 | 23722 | -0.011277 | | 7 5 5 5 | 13 12 2 2 | 108 151 | 22008 | 0.006979 | | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.017615 | | 7 5 5 5 | 11 23 2 2 | 106 162 | 23612 | 0.008881 | | 7 5 5 5 | 4 27 1 2 | 84 166 | 24174 | -0.008903 | | 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.010484 | | 8 5 6 5 | 2 27 1 2 | 112 166 | 24202 | -0.015668 | | 8 5 6 5 | 3 27 1 2 | 113 166 | 24203 | 0.010753 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.010538 | | 5 5 7 5 | 20 22 1 2 | 138 161 | 23498 | -0.008687 | | 5 5 7 5 | 24 22 1 2 | 142 161 | 23502 | -0.006947 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.028588 | | 5 5 7 5 | 3 23 1 2 | 121 162 | 23627 | 0.011159 | | 5 5 7 5 | 4 23 1 2 | 122 162 | 23628 | -0.006580 | | 5 5 7 5 | 11 24 1 2 | 129 163 | 23781 | 0.015663 | | 5 5 7 5 | 12 24 1 2 | 130 163 | 23782 | -0.008078 | | 5 5 7 5 | 3 26 1 2 | 121 165 | 24065 | 0.006579 | | 5 5 7 5 | 27 26 1 2 | 145 165 | 24089 | -0.009944 | | 5 5 7 5 | 28 26 1 2 | 146 165 | 24090 | -0.009593 | | 5 5 7 5 | 9 27 1 2 | 127 166 | 24217 | -0.016818 | | 5 5 7 5 | 10 27 1 2 | 128 166 | 24218 | 0.012897 | | 3 6 1 6 | 2 1 3 1 | 32 168 | 24414 | -0.007967 | | 3 6 1 6 | 3 1 3 1 | 33 168 | 24415 | 0.006568 | | 7 6 5 6 | 13 3 1 1 | 93 170 | 24767 | 0.007236 | | 5 6 7 6 | 25 4 1 1 | 143 171 | 24963 | 0.006979 | | 4 5 1 6 | 5 16 3 1 | 21 126 | 41283 | 0.008058 | | 4 5 1 6 | 6 16 3 1 | 22 126 | 41284 | -0.006706 | | 7 5 1 1 | 15 19 2 3 | 30 75 | 54196 | -0.014599 | | 7 5 1 1 | 4 19 3 3 | 34 75 | 54200 | -0.007936 | | 7 5 1 1 | 1 20 1 3 | 1 76 | 54313 | 0.011039 | | 7 5 1 1 | 10 20 2 3 | 25 76 | 54337 | 0.011740 | | 7 5 1 1 | 10 20 3 3 | 40 76 | 54352 | 0.016334 | | 7 5 1 1 | 11 20 3 3 | 41 76 | 54353 | -0.008447 | | 5 5 3 1 | 10 18 1 3 | 63 74 | 54083 | -0.006989 | | 5 5 3 1 | 12 18 1 3 | 65 74 | 54085 | 0.019018 | | 5 5 3 1 | 14 18 1 3 | 67 74 | 54087 | 0.007103 | | 5 5 3 1 | 15 18 1 3 | 68 74 | 54088 | 0.006464 | | 5 5 3 1 | 4 19 1 3 | 57 75 | 54223 | -0.013797 | | 5 5 3 1 | 5 19 1 3 | 58 75 | 54224 | -0.012480 | | 5 5 3 1 | 6 19 1 3 | 59 75 | 54225 | -0.012347 | | 5 5 3 1 | 8 19 1 3 | 61 75 | 54227 | 0.007205 | | 5 5 3 1 | 19 19 1 3 | 72 75 | 54238 | -0.018716 | | 5 5 3 1 | 20 19 1 3 | 73 75 | 54239 | -0.015248 | | 5 5 3 1 | 21 19 1 3 | 74 75 | 54240 | -0.015657 | | 5 5 3 1 | 23 19 1 3 | 76 75 | 54242 | 0.009628 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.016214 | | 3 5 5 1 | 12 18 1 3 | 93 74 | 54113 | -0.019238 | | 3 5 5 1 | 14 18 1 3 | 95 74 | 54115 | -0.014719 | | 3 5 5 1 | 1 20 1 3 | 82 76 | 54394 | 0.011656 | | 3 5 5 1 | 13 20 2 3 | 109 76 | 54421 | 0.012501 | | 3 5 5 1 | 14 20 2 3 | 110 76 | 54422 | 0.011402 | | 3 5 5 1 | 15 20 2 3 | 111 76 | 54423 | 0.009759 | | 4 5 6 1 | 8 18 1 3 | 119 74 | 54139 | -0.012066 | | 4 5 6 1 | 5 19 1 3 | 116 75 | 54282 | 0.011353 | | 4 5 6 1 | 6 19 1 3 | 117 75 | 54283 | -0.021188 | | 4 5 6 1 | 8 19 1 3 | 119 75 | 54285 | -0.007125 | | 1 5 7 1 | 1 18 1 3 | 120 74 | 54140 | 0.007143 | | 1 5 7 1 | 15 18 1 3 | 134 74 | 54154 | -0.016588 | | 1 5 7 1 | 16 18 1 3 | 135 74 | 54155 | 0.010204 | | 1 5 7 1 | 25 19 1 3 | 144 75 | 54310 | -0.011878 | | 1 5 7 1 | 26 19 1 3 | 145 75 | 54311 | 0.014423 | | 1 5 7 1 | 5 20 1 3 | 124 76 | 54436 | 0.009932 | | 1 5 7 1 | 6 20 1 3 | 125 76 | 54437 | 0.015907 | | 1 5 7 1 | 7 20 1 3 | 126 76 | 54438 | 0.009001 | | 1 5 7 1 | 9 20 1 3 | 128 76 | 54440 | -0.009096 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.007877 | | 5 1 3 5 | 27 22 1 2 | 80 163 | 67094 | -0.010566 | | 5 1 3 5 | 19 24 1 2 | 72 165 | 67378 | 0.007106 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.017376 | | 3 1 5 5 | 14 22 1 2 | 95 163 | 67109 | -0.012556 | | 3 1 5 5 | 9 26 1 2 | 90 167 | 67688 | 0.007668 | | 3 1 5 5 | 9 26 2 2 | 105 167 | 67703 | 0.008446 | | 4 1 6 5 | 4 21 1 2 | 115 162 | 66983 | -0.009057 | | 1 1 7 5 | 19 18 1 1 | 138 132 | 62626 | -0.007476 | | 1 1 7 5 | 17 10 1 2 | 136 151 | 65398 | 0.007106 | | 1 1 7 5 | 27 23 1 2 | 146 164 | 67306 | -0.008976 | | 8 2 2 6 | 3 2 1 1 | 48 170 | 68084 | -0.007585 | | 8 2 2 6 | 5 8 1 1 | 50 176 | 68962 | -0.008529 | | 8 2 2 6 | 6 8 1 1 | 51 176 | 68963 | 0.007931 | | 8 2 2 6 | 8 8 1 1 | 53 176 | 68965 | 0.006634 | | 5 2 3 6 | 10 2 1 1 | 63 170 | 68099 | -0.007235 | | 3 2 5 6 | 1 1 1 1 | 82 169 | 67972 | 0.010425 | | 3 2 5 6 | 2 1 1 1 | 83 169 | 67973 | -0.013516 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.009505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.006414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2316 % Double Excitation Contribution : 4.7684 % ||T1||/||T2|| : 4.4690 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 | | 0.795167 | | 3 1 | 1 3 | 31 | | 0.499533 | | 5 7 | 3 1 | 121 | | -0.195677 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.051086 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.069073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.043673 ******************************************************************************* -------------------------- 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 0.4951191635 13.4728777872 2 0.8746847463 23.8013826949 3 1.0478250095 28.5127689188 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.368059199425005 @@ 3 2 -197.988493616581735 @@ 3 3 -197.815353353389924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9555 % Double Excitation Contribution (+/-): 0.2939 % / 0.7506 % ||T1||/||T2|| : 9.7335 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 | | 0.978434 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.027819 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.032224 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.022930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2028 % Double Excitation Contribution (+/-): 0.1966 % / 0.6006 % ||T1||/||T2|| : 11.1554 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 | | 0.711645 | | 5 7 | 3 1 | 121 | | -0.652432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 22 2 3 | 26 76 | (-) 10976 | 0.004836 | | 3 1 1 1 | 12 22 2 3 | 27 76 | (-) 10977 | -0.004535 | | 1 1 3 1 | 17 19 1 3 | 70 73 | (+) 10582 | 0.004674 | | 1 1 3 1 | 18 19 1 3 | 71 73 | (+) 10583 | -0.006187 | | 7 1 5 1 | 5 8 2 3 | 100 62 | (-) 9006 | 0.004836 | | 7 1 5 1 | 6 8 2 3 | 101 62 | (-) 9007 | -0.004535 | | 7 1 5 1 | 2 19 2 3 | 97 73 | (-) 10609 | -0.003781 | | 8 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.004813 | | 8 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004488 | | 8 1 6 1 | 2 19 1 3 | 112 73 | (+) 10624 | 0.004779 | | 3 5 1 5 | 11 22 2 2 | 26 161 | (-) 23386 | -0.003889 | | 3 5 1 5 | 12 22 2 2 | 27 161 | (-) 23387 | -0.003681 | | 3 5 1 5 | 13 22 2 2 | 28 161 | (-) 23388 | 0.008419 | | 3 5 1 5 | 4 23 2 2 | 19 162 | (-) 23525 | 0.004561 | | 3 5 1 5 | 4 23 3 2 | 34 162 | (-) 23540 | 0.005825 | | 3 5 1 5 | 5 23 3 2 | 35 162 | (+) 23541 | 0.007588 | | 3 5 1 5 | 6 23 3 2 | 36 162 | (-) 23542 | 0.003881 | | 3 5 1 5 | 10 25 1 2 | 10 164 | (-) 23808 | 0.006535 | | 3 5 1 5 | 10 25 2 2 | 25 164 | (-) 23823 | -0.004062 | | 3 5 1 5 | 4 26 3 2 | 34 165 | (-) 23978 | 0.004861 | | 3 5 1 5 | 5 26 3 2 | 35 165 | (-) 23979 | -0.004568 | | 3 5 1 5 | 3 27 1 2 | 3 166 | (-) 24093 | 0.005783 | | 3 5 1 5 | 11 27 2 2 | 26 166 | (+) 24116 | -0.005239 | | 3 5 1 5 | 11 27 2 2 | 26 166 | (-) 24116 | 0.006168 | | 3 5 1 5 | 13 27 2 2 | 28 166 | (-) 24118 | 0.004401 | | 3 5 1 5 | 11 27 3 2 | 41 166 | (+) 24131 | -0.006281 | | 3 5 1 5 | 11 27 3 2 | 41 166 | (-) 24131 | 0.005982 | | 3 5 1 5 | 13 27 3 2 | 43 166 | (+) 24133 | -0.004431 | | 3 5 1 5 | 13 27 3 2 | 43 166 | (-) 24133 | 0.004304 | | 4 5 2 5 | 1 24 1 2 | 46 163 | (+) 23698 | -0.003948 | | 4 5 2 5 | 3 24 1 2 | 48 163 | (+) 23700 | 0.003954 | | 1 5 3 5 | 4 11 1 2 | 57 150 | (-) 21811 | 0.004861 | | 1 5 3 5 | 5 11 1 2 | 58 150 | (-) 21812 | -0.004568 | | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.010579 | | 1 5 3 5 | 2 22 1 2 | 55 161 | (-) 23415 | 0.003935 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.006809 | | 1 5 3 5 | 24 23 1 2 | 77 162 | (-) 23583 | 0.005027 | | 1 5 3 5 | 26 23 1 2 | 79 162 | (-) 23585 | -0.005160 | | 1 5 3 5 | 17 24 1 2 | 70 163 | (+) 23722 | -0.003704 | | 1 5 3 5 | 17 24 1 2 | 70 163 | (-) 23722 | 0.005785 | | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.007044 | | 7 5 5 5 | 11 23 2 2 | 106 162 | (-) 23612 | -0.003663 | | 7 5 5 5 | 5 24 1 2 | 85 163 | (+) 23737 | -0.008144 | | 7 5 5 5 | 5 24 1 2 | 85 163 | (-) 23737 | 0.004326 | | 7 5 5 5 | 6 24 1 2 | 86 163 | (+) 23738 | -0.006165 | | 7 5 5 5 | 7 24 1 2 | 87 163 | (+) 23739 | -0.006441 | | 7 5 5 5 | 4 27 1 2 | 84 166 | (+) 24174 | -0.004779 | | 7 5 5 5 | 4 27 1 2 | 84 166 | (-) 24174 | 0.004340 | | 8 5 6 5 | 4 21 1 2 | 114 160 | (+) 23328 | 0.004667 | | 8 5 6 5 | 4 21 1 2 | 114 160 | (-) 23328 | -0.006662 | | 8 5 6 5 | 2 27 1 2 | 112 166 | (-) 24202 | 0.008048 | | 8 5 6 5 | 3 27 1 2 | 113 166 | (-) 24203 | -0.005442 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (+) 23343 | 0.004427 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.006869 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.004783 | | 5 5 7 5 | 25 22 1 2 | 143 161 | (+) 23503 | -0.003918 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.011949 | | 5 5 7 5 | 3 23 1 2 | 121 162 | (-) 23627 | -0.006366 | | 5 5 7 5 | 12 24 1 2 | 130 163 | (-) 23782 | -0.004622 | | 5 5 7 5 | 27 26 1 2 | 145 165 | (-) 24089 | 0.005868 | | 5 5 7 5 | 28 26 1 2 | 146 165 | (-) 24090 | 0.004827 | | 5 5 7 5 | 9 27 1 2 | 127 166 | (-) 24217 | 0.004735 | | 5 5 7 5 | 10 27 1 2 | 128 166 | (-) 24218 | -0.003762 | | 4 1 1 2 | 6 14 1 1 | 6 59 | (+) 34568 | 0.004005 | | 4 1 1 2 | 7 14 1 1 | 7 59 | (+) 34569 | -0.004531 | | 2 1 3 2 | 13 15 1 1 | 52 60 | (+) 34714 | 0.005714 | | 2 1 3 2 | 14 15 1 1 | 53 60 | (+) 34715 | -0.006022 | | 6 1 7 2 | 13 16 1 1 | 98 61 | (+) 34860 | 0.004716 | | 6 1 7 2 | 14 16 1 1 | 99 61 | (+) 34861 | -0.004357 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.006668 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (-) 41283 | -0.003850 | | 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.004053 | | 4 5 1 6 | 7 16 3 1 | 23 126 | (+) 41285 | 0.004103 | | 4 5 1 6 | 7 16 3 1 | 23 126 | (-) 41285 | 0.008478 | | 3 5 2 6 | 1 16 1 1 | 25 126 | (+) 41287 | 0.006965 | | 8 5 5 6 | 7 17 2 1 | 69 127 | (-) 41431 | -0.004036 | | 7 5 6 6 | 1 17 1 1 | 71 127 | (+) 41433 | -0.004275 | | 7 5 1 1 | 15 19 2 3 | 30 75 | (-) 54196 | 0.007143 | | 7 5 1 1 | 4 19 3 3 | 34 75 | (-) 54200 | 0.003782 | | 7 5 1 1 | 1 20 1 3 | 1 76 | (-) 54313 | -0.006278 | | 7 5 1 1 | 10 20 2 3 | 25 76 | (-) 54337 | -0.006357 | | 7 5 1 1 | 10 20 3 3 | 40 76 | (-) 54352 | -0.007495 | | 7 5 1 1 | 11 20 3 3 | 41 76 | (-) 54353 | 0.004019 | | 5 5 3 1 | 12 18 1 3 | 65 74 | (-) 54085 | -0.007437 | | 5 5 3 1 | 4 19 1 3 | 57 75 | (-) 54223 | 0.006698 | | 5 5 3 1 | 5 19 1 3 | 58 75 | (-) 54224 | 0.005731 | | 5 5 3 1 | 6 19 1 3 | 59 75 | (-) 54225 | 0.005829 | | 5 5 3 1 | 19 19 1 3 | 72 75 | (-) 54238 | 0.009557 | | 5 5 3 1 | 20 19 1 3 | 73 75 | (-) 54239 | 0.006883 | | 5 5 3 1 | 21 19 1 3 | 74 75 | (-) 54240 | 0.008107 | | 5 5 3 1 | 23 19 1 3 | 76 75 | (-) 54242 | -0.004355 | | 3 5 5 1 | 11 18 1 3 | 92 74 | (-) 54112 | -0.006665 | | 3 5 5 1 | 12 18 1 3 | 93 74 | (-) 54113 | 0.008180 | | 3 5 5 1 | 14 18 1 3 | 95 74 | (-) 54115 | 0.006726 | | 3 5 5 1 | 1 20 1 3 | 82 76 | (-) 54394 | -0.008142 | | 3 5 5 1 | 13 20 2 3 | 109 76 | (-) 54421 | -0.006797 | | 3 5 5 1 | 14 20 2 3 | 110 76 | (-) 54422 | -0.006191 | | 3 5 5 1 | 15 20 2 3 | 111 76 | (-) 54423 | -0.005394 | | 3 5 5 1 | 6 22 2 3 | 102 78 | (+) 54706 | 0.004387 | | 3 5 5 1 | 1 23 1 3 | 82 79 | (-) 54832 | -0.003781 | | 4 5 6 1 | 8 18 1 3 | 119 74 | (-) 54139 | 0.005827 | | 4 5 6 1 | 4 19 1 3 | 115 75 | (-) 54281 | -0.004019 | | 4 5 6 1 | 6 19 1 3 | 117 75 | (-) 54283 | 0.005336 | | 1 5 7 1 | 15 18 1 3 | 134 74 | (-) 54154 | 0.007289 | | 1 5 7 1 | 16 18 1 3 | 135 74 | (-) 54155 | -0.004496 | | 1 5 7 1 | 25 19 1 3 | 144 75 | (-) 54310 | 0.007352 | | 1 5 7 1 | 26 19 1 3 | 145 75 | (-) 54311 | -0.008697 | | 1 5 7 1 | 5 20 1 3 | 124 76 | (-) 54436 | -0.013045 | | 1 5 7 1 | 6 20 1 3 | 125 76 | (-) 54437 | -0.006200 | | 1 5 7 1 | 7 20 1 3 | 126 76 | (-) 54438 | -0.009106 | | 7 1 1 5 | 3 27 3 2 | 33 168 | (-) 67777 | 0.003674 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.004485 | | 5 1 3 5 | 27 22 1 2 | 80 163 | (-) 67094 | 0.005024 | | 3 1 5 5 | 9 26 1 2 | 90 167 | (-) 67688 | -0.003711 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.007300 | | 4 1 6 5 | 4 21 1 2 | 115 162 | (-) 66983 | 0.009391 | | 8 2 2 6 | 3 2 1 1 | 48 170 | (-) 68084 | 0.003647 | | 5 2 3 6 | 10 2 1 1 | 63 170 | (-) 68099 | 0.003714 | | 3 2 5 6 | 2 1 1 1 | 83 169 | (-) 67973 | 0.004287 | | 6 5 3 2 | 2 13 1 1 | 41 58 | (+) 78011 | 0.004440 | | 6 5 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.004801 | | 4 1 5 6 | 4 14 1 1 | 58 125 | (-) 84728 | 0.005189 | | 4 1 5 6 | 6 16 2 1 | 68 127 | (+) 84938 | 0.003783 | | 3 1 6 6 | 3 16 1 1 | 73 127 | (+) 84943 | 0.003847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.003571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6750 % Double Excitation Contribution (+/-): 0.3362 % / 0.9888 % ||T1||/||T2|| : 8.6297 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 | | 0.748279 | | 3 1 | 1 3 | 31 | | 0.448832 | | 5 7 | 3 1 | 121 | | -0.363952 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.028590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023022 ******************************************************************************* -------------------------- 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 0.7739613657 21.0605600854 2 0.7740551283 21.0631114951 3 1.1467404902 31.2043960676 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.089216997219637 @@ 4 2 -198.089123234636588 @@ 4 3 -197.716437872719183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9920 % Double Excitation Contribution : 3.0080 % ||T1||/||T2|| : 5.6784 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 | | -0.692252 | | 7 6 | 1 1 | 71 | | 0.692253 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.043252 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.043252 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.043252 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.043252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196969 Printed all double excitations greater than 0.034687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7269 % Double Excitation Contribution : 3.2731 % ||T1||/||T2|| : 5.4362 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 | | 0.691869 | | 7 6 | 1 1 | 71 | | 0.691870 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.050725 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.045422 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.045422 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.050724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6062 % Double Excitation Contribution : 5.3938 % ||T1||/||T2|| : 4.1881 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 | | 0.684406 | | 3 2 | 1 1 | 25 | | 0.684416 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.060740 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.048931 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.060739 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.048931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194531 Printed all double excitations greater than 0.046449 ******************************************************************************* -------------------------- 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 0.7594637117 20.6660588517 2 0.7739346939 21.0598343079 3 1.1398579167 31.0171117155 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.103714651241546 @@ 4 2 -198.089243669051626 @@ 4 3 -197.723320446230332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0719 % Double Excitation Contribution (+/-): 0.2372 % / 0.6909 % ||T1||/||T2|| : 10.3321 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 | | 0.697549 | | 7 6 | 1 1 | 71 | | 0.697549 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.020491 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.020491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9811 % Double Excitation Contribution (+/-): 0.2454 % / 0.7735 % ||T1||/||T2|| : 9.8562 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 | | -0.699385 | | 7 6 | 1 1 | 71 | | 0.699385 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.024267 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.024267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4548 % Double Excitation Contribution (+/-): 0.3715 % / 1.1737 % ||T1||/||T2|| : 7.9824 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 | | 0.695713 | | 3 2 | 1 1 | 25 | | 0.695715 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.025519 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.025519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024861 ******************************************************************************* -------------------------- 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 0.5775347422 15.7155197638 2 0.6039156216 16.4333800086 3 1.0098419946 27.4791985064 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.285643620737972 @@ 5 2 -198.259262741349715 @@ 5 3 -197.853336368306344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8934 % Double Excitation Contribution : 3.1066 % ||T1||/||T2|| : 5.5847 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 | | 0.694016 | | 3 7 | 1 1 | 184 | | -0.694016 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.045912 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.050741 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.045912 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.050741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6896 % Double Excitation Contribution : 3.3104 % ||T1||/||T2|| : 5.4044 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 | | 0.693173 | | 3 7 | 1 1 | 184 | | 0.693173 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.045501 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.049603 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.045501 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.049603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196662 Printed all double excitations greater than 0.036389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4242 % Double Excitation Contribution : 3.5758 % ||T1||/||T2|| : 5.1928 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 | | 0.963780 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 5 3 3 | 82 59 | 11566 | -0.039323 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.051777 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.051777 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.057056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037820 ******************************************************************************* -------------------------- 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 0.5472523250 14.8914932743 2 0.5674122174 15.4400718543 3 0.9880300886 26.8856663524 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.315926037945530 @@ 5 2 -198.295766145462551 @@ 5 3 -197.875148274289757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1184 % Double Excitation Contribution (+/-): 0.2848 % / 0.5968 % ||T1||/||T2|| : 10.6036 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 | | 0.697367 | | 3 7 | 1 1 | 184 | | 0.697367 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.020875 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.020875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0389 % Double Excitation Contribution (+/-): 0.2527 % / 0.7084 % ||T1||/||T2|| : 10.1511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.700659 | | 3 7 | 1 1 | 184 | | 0.700659 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.021135 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.021135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8930 % Double Excitation Contribution (+/-): 0.3397 % / 0.7674 % ||T1||/||T2|| : 9.4515 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 | | 0.964730 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.021928 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.026177 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.021928 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.026177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021043 ******************************************************************************* -------------------------- 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 0.5096139855 13.8673019576 2 0.6730214958 18.3138465028 3 1.0870994692 29.5814813309 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.353564377427972 @@ 6 2 -198.190156867143685 @@ 6 3 -197.776078893706767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8020 % Double Excitation Contribution : 3.1980 % ||T1||/||T2|| : 5.5018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.965083 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.038498 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.048414 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.038738 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.064998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6756 % Double Excitation Contribution : 3.3244 % ||T1||/||T2|| : 5.3927 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 | | 0.962424 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.068041 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.053309 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.038933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196648 Printed all double excitations greater than 0.036466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6665 % Double Excitation Contribution : 5.3335 % ||T1||/||T2|| : 4.2130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.958517 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 9 14 3 3 | 65 44 | 8579 | -0.047606 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.079355 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.050792 | | 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.065610 | | 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.054404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194593 Printed all double excitations greater than 0.046189 ******************************************************************************* -------------------------- 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 0.4951146594 13.4727552243 2 0.6695393278 18.2190918913 3 1.0742944019 29.2330377251 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.368063703531732 @@ 6 2 -198.193639035149431 @@ 6 3 -197.788883960992393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0277 % Double Excitation Contribution (+/-): 0.2680 % / 0.7044 % ||T1||/||T2|| : 10.0919 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 | | 0.978686 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.024985 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.020292 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.028938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9391 % Double Excitation Contribution (+/-): 0.2849 % / 0.7760 % ||T1||/||T2|| : 9.6570 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 | | 0.977575 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.031912 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.022259 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.027303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2376 % Double Excitation Contribution (+/-): 0.4538 % / 1.3087 % ||T1||/||T2|| : 7.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.965936 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.039220 | | 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.033258 | | 4 1 7 1 | 4 8 1 3 | 142 62 | (-) 37956 | 0.027215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198230 Printed all double excitations greater than 0.026551 ******************************************************************************* -------------------------- 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 0.5096139855 13.8673019576 2 0.6730214958 18.3138465028 3 1.0870994692 29.5814813309 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.353564377427972 @@ 7 2 -198.190156867143656 @@ 7 3 -197.776078893706796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8020 % Double Excitation Contribution : 3.1980 % ||T1||/||T2|| : 5.5018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.965083 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.038738 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.048414 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.038498 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.064998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6756 % Double Excitation Contribution : 3.3244 % ||T1||/||T2|| : 5.3927 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 | | 0.962424 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.053309 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.068041 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.038933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196648 Printed all double excitations greater than 0.036466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6665 % Double Excitation Contribution : 5.3335 % ||T1||/||T2|| : 4.2130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.958517 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 17 14 3 3 | 73 44 | 8587 | -0.047606 | | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.050792 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.079355 | | 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.054404 | | 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.065610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194593 Printed all double excitations greater than 0.046189 ******************************************************************************* -------------------------- 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 0.4951146594 13.4727552243 2 0.6695393278 18.2190918913 3 1.0742944019 29.2330377251 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.368063703531703 @@ 7 2 -198.193639035149431 @@ 7 3 -197.788883960992393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0277 % Double Excitation Contribution (+/-): 0.2680 % / 0.7044 % ||T1||/||T2|| : 10.0919 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 | | 0.978686 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.020292 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.024985 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.028938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9391 % Double Excitation Contribution (+/-): 0.2849 % / 0.7760 % ||T1||/||T2|| : 9.6570 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 | | 0.977575 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.022259 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.027303 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.031912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2376 % Double Excitation Contribution (+/-): 0.4538 % / 1.3087 % ||T1||/||T2|| : 7.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.965936 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.039220 | | 3 1 5 1 | 1 19 2 3 | 97 73 | (-) 54117 | 0.027215 | | 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.033258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198230 Printed all double excitations greater than 0.026551 ******************************************************************************* -------------------------- 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 0.5775350531 15.7155282245 2 0.5817183012 15.8293601958 3 1.3449791442 36.5987442470 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.285643309810695 @@ 8 2 -198.281460061711641 @@ 8 3 -197.518199218715125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8934 % Double Excitation Contribution : 3.1066 % ||T1||/||T2|| : 5.5848 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 | | 0.694016 | | 3 6 | 1 1 | 71 | | 0.694015 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.044990 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.038540 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.038540 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.044990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0204 % Double Excitation Contribution : 2.9796 % ||T1||/||T2|| : 5.7063 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 | | -0.694339 | | 3 6 | 1 1 | 71 | | 0.694339 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.044667 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.036967 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.036967 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.044667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6814 % Double Excitation Contribution : 5.3186 % ||T1||/||T2|| : 4.2192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.685552 | | 7 2 | 1 1 | 25 | | 0.685563 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 13 1 2 1 | 41 86 | 16871 | -0.056791 | | 2 6 6 7 | 2 8 1 1 | 170 93 | 18386 | -0.056790 | | 4 1 5 1 | 4 25 2 3 | 66 79 | 70298 | -0.048216 | | 2 1 7 1 | 11 22 1 2 | 96 49 | 67328 | -0.048216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194609 Printed all double excitations greater than 0.046124 ******************************************************************************* -------------------------- 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 0.5674101807 15.4400164317 2 0.5827584575 15.8576642878 3 1.3374287678 36.3932880544 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.295768182204540 @@ 8 2 -198.280419905436560 @@ 8 3 -197.525749595093004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0388 % Double Excitation Contribution (+/-): 0.2527 % / 0.7084 % ||T1||/||T2|| : 10.1509 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 | | 0.700658 | | 3 6 | 1 1 | 71 | | 0.700658 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.021581 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.021581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9805 % Double Excitation Contribution (+/-): 0.2688 % / 0.7507 % ||T1||/||T2|| : 9.8533 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 | | -0.701345 | | 3 6 | 1 1 | 71 | | 0.701345 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.021698 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.021698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3513 % Double Excitation Contribution (+/-): 0.3723 % / 1.2764 % ||T1||/||T2|| : 7.7237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.697760 | | 7 2 | 1 1 | 25 | | 0.697761 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 13 1 2 1 | 41 86 | (-) 16871 | -0.029467 | | 2 6 6 7 | 2 8 1 1 | 170 93 | (-) 18386 | -0.029467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025680 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 : -198.8631783629072345 Iter. 1: Coupled cluster CC3 energy : -198.8763826383554090 Iter. 2: Coupled cluster CC3 energy : -198.8761305822778525 Iter. 3: Coupled cluster CC3 energy : -198.8762647614610728 Iter. 4: Coupled cluster CC3 energy : -198.8762943888155803 Iter. 5: Coupled cluster CC3 energy : -198.8762895832660149 Iter. 6: Coupled cluster CC3 energy : -198.8762895361654444 Iter. 7: Coupled cluster CC3 energy : -198.8762896784625411 Iter. 8: Coupled cluster CC3 energy : -198.8762896601786565 Iter. 9: Coupled cluster CC3 energy : -198.8762896601031116 CC3 energy converged to within 0.10D-07 is -198.876289660103 Final 2-norm of the CC vector function: 9.34086076D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.2536794596 Total RSTAR energy: -198.8631783629 Total CC3 energy: -198.8762896601 +--------------------------------------------+ ! 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= 1.054108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7755790960 21.1045807674 2 0.8501401540 23.1334903633 3 1.0524702301 28.6391717995 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.100710564069914 @@ 1 2 -198.026149506083755 @@ 1 3 -197.823819430049866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5255 % Double Excitation Contribution : 3.4745 % ||T1||/||T2|| : 5.2708 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 | | -0.691102 | | 7 7 | 1 1 | 183 | | 0.691102 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.038375 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.038375 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.059350 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.059350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196495 Printed all double excitations greater than 0.037280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6355 % Double Excitation Contribution : 4.3645 % ||T1||/||T2|| : 4.6810 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 | | 0.675786 | | 7 7 | 1 1 | 183 | | 0.675786 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.059855 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.094722 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.059855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195587 Printed all double excitations greater than 0.041783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8695 % Double Excitation Contribution : 5.1305 % ||T1||/||T2|| : 4.3002 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 | | 0.938715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.049312 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.063203 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.063203 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.058780 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.058780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.194802 Printed all double excitations greater than 0.045301 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= 1.052470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775575 21.104468 2 0.850134 23.133310 3 1.052467 28.639078 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.823822877371470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5255 % Double Excitation Contribution : 3.4745 % ||T1||/||T2|| : 5.2708 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 | | -0.691102 | | 7 7 | 1 1 | 183 | | 0.691102 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.038375 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.038375 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.059350 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.059350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196495 Printed all double excitations greater than 0.037280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6355 % Double Excitation Contribution : 4.3645 % ||T1||/||T2|| : 4.6810 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 | | 0.675786 | | 7 7 | 1 1 | 183 | | 0.675786 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.059855 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.094722 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.059855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195587 Printed all double excitations greater than 0.041783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8695 % Double Excitation Contribution : 5.1305 % ||T1||/||T2|| : 4.3002 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 | | 0.938716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.049312 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.063203 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.063203 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.058780 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.058780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.194802 Printed all double excitations greater than 0.045301 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= 0.850134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775313 21.097341 2 0.849710 23.121779 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= 0.849710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775312 21.097315 2 0.849708 23.121739 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 -198.026581377068482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5697 % Double Excitation Contribution : 3.4303 % ||T1||/||T2|| : 5.3058 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 | | -0.691265 | | 7 7 | 1 1 | 183 | | 0.691265 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.038059 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.038059 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.058594 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.058594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196540 Printed all double excitations greater than 0.037042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7198 % Double Excitation Contribution : 4.2802 % ||T1||/||T2|| : 4.7290 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 | | 0.676182 | | 7 7 | 1 1 | 183 | | 0.676182 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.058916 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.092844 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.058916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195673 Printed all double excitations greater than 0.041377 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.775312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775224 21.094918 Converged root to diff. 0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.101065647116741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5844 % Double Excitation Contribution : 3.4156 % ||T1||/||T2|| : 5.3176 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 | | -0.691318 | | 7 7 | 1 1 | 183 | | 0.691318 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.037954 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.037954 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.058347 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.058347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036963 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.997564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7401067457 20.1393290132 2 0.7617826910 20.7291614892 3 0.9981452240 27.1609131874 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.136182914420488 @@ 1 2 -198.114506969106316 @@ 1 3 -197.878144436111484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9716 % Double Excitation Contribution (+/-): 0.5009 % / 0.5275 % ||T1||/||T2|| : 9.8103 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 | | 0.687265 | | 7 7 | 1 1 | 183 | | 0.687265 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.040628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8028 % Double Excitation Contribution (+/-): 0.2992 % / 0.8980 % ||T1||/||T2|| : 9.0845 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 | | 0.696569 | | 7 7 | 1 1 | 183 | | -0.696569 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.048086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6131 % Double Excitation Contribution (+/-): 0.4164 % / 0.9705 % ||T1||/||T2|| : 8.4323 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 | | 0.955742 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.031470 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.031470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023553 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= 0.998145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740109 20.139383 2 0.761785 20.729216 3 0.998147 27.160968 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.878142425627175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9716 % Double Excitation Contribution (+/-): 0.5009 % / 0.5275 % ||T1||/||T2|| : 9.8103 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 | | 0.687265 | | 7 7 | 1 1 | 183 | | 0.687265 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.040628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8028 % Double Excitation Contribution (+/-): 0.2992 % / 0.8980 % ||T1||/||T2|| : 9.0845 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 | | 0.696569 | | 7 7 | 1 1 | 183 | | -0.696569 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.048086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6131 % Double Excitation Contribution (+/-): 0.4164 % / 0.9705 % ||T1||/||T2|| : 8.4323 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 | | 0.955742 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.031470 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.031470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023553 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= 0.761785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739700 20.128257 2 0.761425 20.719424 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= 0.761425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739699 20.128228 2 0.761424 20.719394 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 -198.114865901894262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9872 % Double Excitation Contribution (+/-): 0.4902 % / 0.5226 % ||T1||/||T2|| : 9.8862 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 | | 0.687322 | | 7 7 | 1 1 | 183 | | 0.687322 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.039864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8216 % Double Excitation Contribution (+/-): 0.2953 % / 0.8831 % ||T1||/||T2|| : 9.1575 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 | | 0.696641 | | 7 7 | 1 1 | 183 | | -0.696641 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.047261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021711 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.739699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739670 20.127448 Converged root to diff. 0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.136619549590705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9885 % Double Excitation Contribution (+/-): 0.4895 % / 0.5220 % ||T1||/||T2|| : 9.8926 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 | | 0.687326 | | 7 7 | 1 1 | 183 | | 0.687326 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.039818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020115 ******************************************************************************* -------------------------- 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= 1.080336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5153526669 14.0234594221 2 0.9316099119 25.3503952463 3 1.0759560738 29.2782541165 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.360936993223305 @@ 2 2 -197.944679748209467 @@ 2 3 -197.800333586328179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4290 % Double Excitation Contribution : 4.5710 % ||T1||/||T2|| : 4.5692 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 | | 0.968976 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051946 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.092103 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.076220 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.045470 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.048077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8583 % Double Excitation Contribution : 3.1417 % ||T1||/||T2|| : 5.5525 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 | | 0.752129 | | 5 6 | 3 1 | 113 | | -0.598793 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 11 11 1 3 | 56 65 | 9400 | -0.011132 | | 1 1 2 1 | 12 11 1 3 | 57 65 | 9401 | 0.008687 | | 5 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.011082 | | 5 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008734 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.015108 | | 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | 0.007704 | | 2 3 1 3 | 2 3 2 1 | 17 99 | 14325 | 0.011132 | | 2 3 1 3 | 3 3 2 1 | 18 99 | 14326 | -0.008687 | | 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.013768 | | 2 5 1 5 | 7 12 2 2 | 22 151 | 21922 | -0.010726 | | 2 5 1 5 | 11 12 2 2 | 26 151 | 21926 | -0.007372 | | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.021956 | | 2 5 1 5 | 5 13 1 2 | 5 152 | 22051 | 0.009468 | | 2 5 1 5 | 13 14 1 2 | 13 153 | 22205 | 0.016953 | | 2 5 1 5 | 14 14 1 2 | 14 153 | 22206 | -0.008971 | | 2 5 1 5 | 10 14 3 2 | 40 153 | 22232 | -0.016947 | | 2 5 1 5 | 11 14 3 2 | 41 153 | 22233 | 0.010081 | | 2 5 1 5 | 14 16 2 2 | 29 155 | 22513 | -0.010817 | | 2 5 1 5 | 15 16 2 2 | 30 155 | 22514 | -0.010559 | | 2 5 1 5 | 3 16 3 2 | 33 155 | 22517 | -0.011860 | | 2 5 1 5 | 11 17 1 2 | 11 156 | 22641 | -0.017427 | | 2 5 1 5 | 12 17 1 2 | 12 156 | 22642 | 0.011387 | | 2 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.007095 | | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.008080 | | 1 5 2 5 | 12 11 1 2 | 57 150 | 21811 | -0.009376 | | 1 5 2 5 | 4 12 1 2 | 49 151 | 21949 | -0.021427 | | 1 5 2 5 | 6 12 1 2 | 51 151 | 21951 | -0.010632 | | 1 5 2 5 | 19 12 1 2 | 64 151 | 21964 | -0.013434 | | 1 5 2 5 | 21 12 1 2 | 66 151 | 21966 | -0.007437 | | 1 5 2 5 | 4 13 1 2 | 49 152 | 22095 | 0.007670 | | 1 5 2 5 | 10 14 1 2 | 55 153 | 22247 | -0.015084 | | 1 5 2 5 | 19 15 1 2 | 64 154 | 22402 | -0.011093 | | 1 5 2 5 | 20 15 1 2 | 65 154 | 22403 | 0.008914 | | 1 5 2 5 | 11 16 1 2 | 56 155 | 22540 | -0.011292 | | 1 5 2 5 | 13 16 1 2 | 58 155 | 22542 | -0.008484 | | 1 5 2 5 | 26 16 1 2 | 71 155 | 22555 | -0.013271 | | 1 5 2 5 | 2 18 1 2 | 47 157 | 22823 | -0.008713 | | 4 5 3 5 | 1 16 1 2 | 73 155 | 22557 | -0.009018 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.034090 | | 6 5 5 5 | 5 11 1 2 | 85 150 | 21839 | -0.009656 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.024609 | | 6 5 5 5 | 12 12 2 2 | 107 151 | 22007 | -0.013554 | | 6 5 5 5 | 14 12 2 2 | 109 151 | 22009 | 0.018572 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.007887 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.033990 | | 5 5 6 5 | 26 12 1 2 | 136 151 | 22036 | 0.011702 | | 5 5 6 5 | 5 13 1 2 | 115 152 | 22161 | -0.012945 | | 5 5 6 5 | 4 16 1 2 | 114 155 | 22598 | -0.009570 | | 5 5 6 5 | 13 20 1 2 | 123 159 | 23191 | 0.007354 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.013451 | | 8 5 7 5 | 4 16 1 2 | 142 155 | 22626 | -0.018437 | | 8 5 7 5 | 5 16 1 2 | 143 155 | 22627 | 0.013551 | | 2 7 1 7 | 10 6 2 1 | 25 188 | 27327 | 0.011093 | | 2 7 1 7 | 11 6 2 1 | 26 188 | 27328 | -0.008914 | | 4 7 3 7 | 4 7 1 1 | 76 189 | 27524 | 0.007095 | | 3 7 2 5 | 15 9 1 2 | 39 104 | 39101 | 0.010625 | | 2 7 3 5 | 1 9 1 2 | 40 104 | 39102 | -0.007414 | | 7 7 6 5 | 4 8 1 2 | 74 103 | 39036 | 0.007124 | | 6 5 1 1 | 10 8 1 3 | 10 64 | 52570 | -0.013216 | | 6 5 1 1 | 11 8 1 3 | 11 64 | 52571 | 0.007408 | | 6 5 1 1 | 5 9 2 3 | 20 65 | 52726 | -0.012800 | | 6 5 1 1 | 6 9 2 3 | 21 65 | 52727 | 0.015848 | | 6 5 1 1 | 8 9 2 3 | 23 65 | 52729 | 0.011914 | | 6 5 1 1 | 1 10 1 3 | 1 66 | 52853 | 0.012382 | | 6 5 1 1 | 2 10 1 3 | 2 66 | 52854 | 0.010440 | | 5 5 2 1 | 7 8 1 3 | 52 64 | 52612 | -0.015997 | | 5 5 2 1 | 11 8 1 3 | 56 64 | 52616 | -0.008252 | | 5 5 2 1 | 2 9 1 3 | 47 65 | 52753 | 0.017422 | | 5 5 2 1 | 3 9 1 3 | 48 65 | 52754 | -0.008767 | | 5 5 2 1 | 17 9 1 3 | 62 65 | 52768 | 0.012528 | | 8 5 3 1 | 6 8 1 3 | 79 64 | 52639 | -0.021057 | | 8 5 3 1 | 7 8 1 3 | 80 64 | 52640 | -0.016549 | | 8 5 3 1 | 8 8 1 3 | 81 64 | 52641 | -0.016380 | | 2 5 5 1 | 4 7 1 3 | 85 63 | 52499 | -0.007402 | | 2 5 5 1 | 6 7 1 3 | 87 63 | 52501 | 0.019981 | | 2 5 5 1 | 8 7 1 3 | 89 63 | 52503 | 0.007402 | | 2 5 5 1 | 2 8 1 3 | 83 64 | 52643 | 0.009848 | | 2 5 5 1 | 13 8 1 3 | 94 64 | 52654 | -0.015930 | | 2 5 5 1 | 14 8 1 3 | 95 64 | 52655 | -0.013648 | | 2 5 5 1 | 15 8 1 3 | 96 64 | 52656 | -0.013060 | | 2 5 5 1 | 2 8 2 3 | 98 64 | 52658 | 0.007386 | | 2 5 5 1 | 8 9 2 3 | 104 65 | 52810 | 0.012592 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.017404 | | 1 5 6 1 | 4 7 1 3 | 115 63 | 52529 | -0.020794 | | 1 5 6 1 | 6 7 1 3 | 117 63 | 52531 | -0.015522 | | 1 5 6 1 | 27 8 1 3 | 138 64 | 52698 | 0.011907 | | 1 5 6 1 | 20 9 1 3 | 131 65 | 52837 | 0.011015 | | 1 5 6 1 | 21 9 1 3 | 132 65 | 52838 | 0.017098 | | 1 5 6 1 | 22 9 1 3 | 133 65 | 52839 | 0.009610 | | 1 5 6 1 | 24 9 1 3 | 135 65 | 52841 | -0.009538 | | 4 5 7 1 | 3 7 1 3 | 141 63 | 52555 | -0.017758 | | 4 5 7 1 | 4 7 1 3 | 142 63 | 52556 | 0.010481 | | 4 5 7 1 | 1 8 1 3 | 139 64 | 52699 | -0.022090 | | 4 5 7 1 | 3 8 1 3 | 141 64 | 52701 | -0.007472 | | 4 5 7 1 | 8 9 1 3 | 146 65 | 52852 | 0.013945 | | 6 1 1 5 | 7 13 1 2 | 7 154 | 65707 | -0.013338 | | 6 1 1 5 | 7 13 2 2 | 22 154 | 65722 | -0.009483 | | 5 1 2 5 | 25 18 1 2 | 70 159 | 66500 | -0.007643 | | 5 1 2 5 | 27 24 1 2 | 72 165 | 67378 | -0.008706 | | 5 1 2 5 | 28 24 1 2 | 73 165 | 67379 | 0.008199 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.025373 | | 2 1 5 5 | 6 11 2 2 | 102 152 | 65510 | -0.014650 | | 2 1 5 5 | 13 13 1 2 | 94 154 | 65794 | -0.007975 | | 2 1 5 5 | 8 17 2 2 | 104 158 | 66388 | 0.010977 | | 2 1 5 5 | 9 17 2 2 | 105 158 | 66389 | -0.014203 | | 2 1 5 5 | 4 18 1 2 | 85 159 | 66515 | -0.008081 | | 1 1 6 5 | 27 18 1 1 | 138 132 | 62626 | -0.007950 | | 1 1 6 5 | 26 10 1 2 | 137 151 | 65399 | -0.010827 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.011274 | | 1 1 6 5 | 6 11 1 2 | 117 152 | 65525 | -0.012543 | | 1 1 6 5 | 1 15 1 2 | 112 156 | 66104 | 0.009112 | | 1 1 6 5 | 16 15 1 2 | 127 156 | 66119 | 0.008381 | | 8 3 3 7 | 7 5 1 1 | 80 188 | 70744 | 0.007975 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.014838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.007090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5799 % Double Excitation Contribution : 8.4201 % ||T1||/||T2|| : 3.2979 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 | | 0.833268 | | 2 1 | 1 3 | 31 | | 0.393538 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.068472 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.126245 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.117949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.191395 Printed all double excitations greater than 0.058035 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= 1.075956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515339 14.023079 2 0.931610 25.350398 3 1.075964 29.278477 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.800325382302645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4291 % Double Excitation Contribution : 4.5709 % ||T1||/||T2|| : 4.5692 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 | | 0.968976 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051946 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.092101 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.076219 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.045469 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.048076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8583 % Double Excitation Contribution : 3.1417 % ||T1||/||T2|| : 5.5525 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 | | 0.752129 | | 5 6 | 3 1 | 113 | | -0.598793 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 11 11 1 3 | 56 65 | 9400 | -0.011132 | | 1 1 2 1 | 12 11 1 3 | 57 65 | 9401 | 0.008687 | | 5 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.011082 | | 5 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008734 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.015108 | | 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | 0.007704 | | 2 3 1 3 | 2 3 2 1 | 17 99 | 14325 | 0.011132 | | 2 3 1 3 | 3 3 2 1 | 18 99 | 14326 | -0.008687 | | 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.013767 | | 2 5 1 5 | 7 12 2 2 | 22 151 | 21922 | -0.010726 | | 2 5 1 5 | 11 12 2 2 | 26 151 | 21926 | -0.007372 | | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.021956 | | 2 5 1 5 | 5 13 1 2 | 5 152 | 22051 | 0.009468 | | 2 5 1 5 | 13 14 1 2 | 13 153 | 22205 | 0.016953 | | 2 5 1 5 | 14 14 1 2 | 14 153 | 22206 | -0.008971 | | 2 5 1 5 | 10 14 3 2 | 40 153 | 22232 | -0.016947 | | 2 5 1 5 | 11 14 3 2 | 41 153 | 22233 | 0.010081 | | 2 5 1 5 | 14 16 2 2 | 29 155 | 22513 | -0.010817 | | 2 5 1 5 | 15 16 2 2 | 30 155 | 22514 | -0.010559 | | 2 5 1 5 | 3 16 3 2 | 33 155 | 22517 | -0.011860 | | 2 5 1 5 | 11 17 1 2 | 11 156 | 22641 | -0.017427 | | 2 5 1 5 | 12 17 1 2 | 12 156 | 22642 | 0.011387 | | 2 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.007095 | | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.008080 | | 1 5 2 5 | 12 11 1 2 | 57 150 | 21811 | -0.009376 | | 1 5 2 5 | 4 12 1 2 | 49 151 | 21949 | -0.021427 | | 1 5 2 5 | 6 12 1 2 | 51 151 | 21951 | -0.010632 | | 1 5 2 5 | 19 12 1 2 | 64 151 | 21964 | -0.013434 | | 1 5 2 5 | 21 12 1 2 | 66 151 | 21966 | -0.007437 | | 1 5 2 5 | 4 13 1 2 | 49 152 | 22095 | 0.007670 | | 1 5 2 5 | 10 14 1 2 | 55 153 | 22247 | -0.015084 | | 1 5 2 5 | 19 15 1 2 | 64 154 | 22402 | -0.011093 | | 1 5 2 5 | 20 15 1 2 | 65 154 | 22403 | 0.008914 | | 1 5 2 5 | 11 16 1 2 | 56 155 | 22540 | -0.011292 | | 1 5 2 5 | 13 16 1 2 | 58 155 | 22542 | -0.008484 | | 1 5 2 5 | 26 16 1 2 | 71 155 | 22555 | -0.013271 | | 1 5 2 5 | 2 18 1 2 | 47 157 | 22823 | -0.008713 | | 4 5 3 5 | 1 16 1 2 | 73 155 | 22557 | -0.009018 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.034090 | | 6 5 5 5 | 5 11 1 2 | 85 150 | 21839 | -0.009656 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.024609 | | 6 5 5 5 | 12 12 2 2 | 107 151 | 22007 | -0.013555 | | 6 5 5 5 | 14 12 2 2 | 109 151 | 22009 | 0.018572 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.007887 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.033990 | | 5 5 6 5 | 26 12 1 2 | 136 151 | 22036 | 0.011702 | | 5 5 6 5 | 5 13 1 2 | 115 152 | 22161 | -0.012946 | | 5 5 6 5 | 4 16 1 2 | 114 155 | 22598 | -0.009570 | | 5 5 6 5 | 13 20 1 2 | 123 159 | 23191 | 0.007354 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.013450 | | 8 5 7 5 | 4 16 1 2 | 142 155 | 22626 | -0.018437 | | 8 5 7 5 | 5 16 1 2 | 143 155 | 22627 | 0.013551 | | 2 7 1 7 | 10 6 2 1 | 25 188 | 27327 | 0.011093 | | 2 7 1 7 | 11 6 2 1 | 26 188 | 27328 | -0.008914 | | 4 7 3 7 | 4 7 1 1 | 76 189 | 27524 | 0.007095 | | 3 7 2 5 | 15 9 1 2 | 39 104 | 39101 | 0.010625 | | 2 7 3 5 | 1 9 1 2 | 40 104 | 39102 | -0.007414 | | 7 7 6 5 | 4 8 1 2 | 74 103 | 39036 | 0.007124 | | 6 5 1 1 | 10 8 1 3 | 10 64 | 52570 | -0.013215 | | 6 5 1 1 | 11 8 1 3 | 11 64 | 52571 | 0.007408 | | 6 5 1 1 | 5 9 2 3 | 20 65 | 52726 | -0.012800 | | 6 5 1 1 | 6 9 2 3 | 21 65 | 52727 | 0.015848 | | 6 5 1 1 | 8 9 2 3 | 23 65 | 52729 | 0.011914 | | 6 5 1 1 | 1 10 1 3 | 1 66 | 52853 | 0.012382 | | 6 5 1 1 | 2 10 1 3 | 2 66 | 52854 | 0.010440 | | 5 5 2 1 | 7 8 1 3 | 52 64 | 52612 | -0.015997 | | 5 5 2 1 | 11 8 1 3 | 56 64 | 52616 | -0.008252 | | 5 5 2 1 | 2 9 1 3 | 47 65 | 52753 | 0.017422 | | 5 5 2 1 | 3 9 1 3 | 48 65 | 52754 | -0.008767 | | 5 5 2 1 | 17 9 1 3 | 62 65 | 52768 | 0.012528 | | 8 5 3 1 | 6 8 1 3 | 79 64 | 52639 | -0.021057 | | 8 5 3 1 | 7 8 1 3 | 80 64 | 52640 | -0.016549 | | 8 5 3 1 | 8 8 1 3 | 81 64 | 52641 | -0.016380 | | 2 5 5 1 | 4 7 1 3 | 85 63 | 52499 | -0.007402 | | 2 5 5 1 | 6 7 1 3 | 87 63 | 52501 | 0.019981 | | 2 5 5 1 | 8 7 1 3 | 89 63 | 52503 | 0.007402 | | 2 5 5 1 | 2 8 1 3 | 83 64 | 52643 | 0.009848 | | 2 5 5 1 | 13 8 1 3 | 94 64 | 52654 | -0.015930 | | 2 5 5 1 | 14 8 1 3 | 95 64 | 52655 | -0.013648 | | 2 5 5 1 | 15 8 1 3 | 96 64 | 52656 | -0.013060 | | 2 5 5 1 | 2 8 2 3 | 98 64 | 52658 | 0.007386 | | 2 5 5 1 | 8 9 2 3 | 104 65 | 52810 | 0.012592 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.017404 | | 1 5 6 1 | 4 7 1 3 | 115 63 | 52529 | -0.020794 | | 1 5 6 1 | 6 7 1 3 | 117 63 | 52531 | -0.015522 | | 1 5 6 1 | 27 8 1 3 | 138 64 | 52698 | 0.011907 | | 1 5 6 1 | 20 9 1 3 | 131 65 | 52837 | 0.011015 | | 1 5 6 1 | 21 9 1 3 | 132 65 | 52838 | 0.017098 | | 1 5 6 1 | 22 9 1 3 | 133 65 | 52839 | 0.009610 | | 1 5 6 1 | 24 9 1 3 | 135 65 | 52841 | -0.009538 | | 4 5 7 1 | 3 7 1 3 | 141 63 | 52555 | -0.017758 | | 4 5 7 1 | 4 7 1 3 | 142 63 | 52556 | 0.010481 | | 4 5 7 1 | 1 8 1 3 | 139 64 | 52699 | -0.022090 | | 4 5 7 1 | 3 8 1 3 | 141 64 | 52701 | -0.007472 | | 4 5 7 1 | 8 9 1 3 | 146 65 | 52852 | 0.013945 | | 6 1 1 5 | 7 13 1 2 | 7 154 | 65707 | -0.013338 | | 6 1 1 5 | 7 13 2 2 | 22 154 | 65722 | -0.009482 | | 5 1 2 5 | 25 18 1 2 | 70 159 | 66500 | -0.007643 | | 5 1 2 5 | 27 24 1 2 | 72 165 | 67378 | -0.008706 | | 5 1 2 5 | 28 24 1 2 | 73 165 | 67379 | 0.008199 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.025370 | | 2 1 5 5 | 6 11 2 2 | 102 152 | 65510 | -0.014650 | | 2 1 5 5 | 13 13 1 2 | 94 154 | 65794 | -0.007975 | | 2 1 5 5 | 8 17 2 2 | 104 158 | 66388 | 0.010977 | | 2 1 5 5 | 9 17 2 2 | 105 158 | 66389 | -0.014203 | | 2 1 5 5 | 4 18 1 2 | 85 159 | 66515 | -0.008081 | | 1 1 6 5 | 27 18 1 1 | 138 132 | 62626 | -0.007950 | | 1 1 6 5 | 26 10 1 2 | 137 151 | 65399 | -0.010827 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.011270 | | 1 1 6 5 | 6 11 1 2 | 117 152 | 65525 | -0.012543 | | 1 1 6 5 | 1 15 1 2 | 112 156 | 66104 | 0.009112 | | 1 1 6 5 | 16 15 1 2 | 127 156 | 66119 | 0.008381 | | 8 3 3 7 | 7 5 1 1 | 80 188 | 70744 | 0.007975 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.014839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.007090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5906 % Double Excitation Contribution : 8.4094 % ||T1||/||T2|| : 3.3002 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 | | 0.833305 | | 2 1 | 1 3 | 31 | | 0.393571 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.068450 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.126082 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.117743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.191406 Printed all double excitations greater than 0.057998 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= 0.931610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515029 14.014654 2 0.931658 25.351700 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.944631793854001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5011 % Double Excitation Contribution : 4.4989 % ||T1||/||T2|| : 4.6073 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 | | 0.969356 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051570 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.090820 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.074914 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.044943 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.047608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195449 Printed all double excitations greater than 0.042421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8833 % Double Excitation Contribution : 3.1167 % ||T1||/||T2|| : 5.5754 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 | | 0.752519 | | 5 6 | 3 1 | 113 | | -0.598512 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 11 11 1 3 | 56 65 | 9400 | -0.011116 | | 1 1 2 1 | 12 11 1 3 | 57 65 | 9401 | 0.008672 | | 5 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.011072 | | 5 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008723 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.015009 | | 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | 0.007640 | | 2 3 1 3 | 2 3 2 1 | 17 99 | 14325 | 0.011116 | | 2 3 1 3 | 3 3 2 1 | 18 99 | 14326 | -0.008672 | | 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.013584 | | 2 5 1 5 | 7 12 2 2 | 22 151 | 21922 | -0.010633 | | 2 5 1 5 | 11 12 2 2 | 26 151 | 21926 | -0.007370 | | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.021744 | | 2 5 1 5 | 5 13 1 2 | 5 152 | 22051 | 0.009463 | | 2 5 1 5 | 13 14 1 2 | 13 153 | 22205 | 0.016934 | | 2 5 1 5 | 14 14 1 2 | 14 153 | 22206 | -0.008952 | | 2 5 1 5 | 10 14 3 2 | 40 153 | 22232 | -0.016852 | | 2 5 1 5 | 11 14 3 2 | 41 153 | 22233 | 0.010077 | | 2 5 1 5 | 14 16 2 2 | 29 155 | 22513 | -0.010793 | | 2 5 1 5 | 15 16 2 2 | 30 155 | 22514 | -0.010530 | | 2 5 1 5 | 3 16 3 2 | 33 155 | 22517 | -0.011850 | | 2 5 1 5 | 11 17 1 2 | 11 156 | 22641 | -0.017381 | | 2 5 1 5 | 12 17 1 2 | 12 156 | 22642 | 0.011374 | | 2 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.007097 | | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.007972 | | 1 5 2 5 | 12 11 1 2 | 57 150 | 21811 | -0.009341 | | 1 5 2 5 | 4 12 1 2 | 49 151 | 21949 | -0.021320 | | 1 5 2 5 | 6 12 1 2 | 51 151 | 21951 | -0.010635 | | 1 5 2 5 | 19 12 1 2 | 64 151 | 21964 | -0.013335 | | 1 5 2 5 | 21 12 1 2 | 66 151 | 21966 | -0.007437 | | 1 5 2 5 | 4 13 1 2 | 49 152 | 22095 | 0.007668 | | 1 5 2 5 | 10 14 1 2 | 55 153 | 22247 | -0.015001 | | 1 5 2 5 | 19 15 1 2 | 64 154 | 22402 | -0.011080 | | 1 5 2 5 | 20 15 1 2 | 65 154 | 22403 | 0.008900 | | 1 5 2 5 | 11 16 1 2 | 56 155 | 22540 | -0.011262 | | 1 5 2 5 | 13 16 1 2 | 58 155 | 22542 | -0.008478 | | 1 5 2 5 | 26 16 1 2 | 71 155 | 22555 | -0.013238 | | 1 5 2 5 | 2 18 1 2 | 47 157 | 22823 | -0.008692 | | 4 5 3 5 | 1 16 1 2 | 73 155 | 22557 | -0.009011 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.033423 | | 6 5 5 5 | 5 11 1 2 | 85 150 | 21839 | -0.009617 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.023996 | | 6 5 5 5 | 12 12 2 2 | 107 151 | 22007 | -0.013493 | | 6 5 5 5 | 14 12 2 2 | 109 151 | 22009 | 0.018549 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.007739 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.033764 | | 5 5 6 5 | 26 12 1 2 | 136 151 | 22036 | 0.011703 | | 5 5 6 5 | 5 13 1 2 | 115 152 | 22161 | -0.012911 | | 5 5 6 5 | 4 16 1 2 | 114 155 | 22598 | -0.009550 | | 5 5 6 5 | 13 20 1 2 | 123 159 | 23191 | 0.007352 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.013287 | | 8 5 7 5 | 4 16 1 2 | 142 155 | 22626 | -0.018393 | | 8 5 7 5 | 5 16 1 2 | 143 155 | 22627 | 0.013538 | | 2 7 1 7 | 10 6 2 1 | 25 188 | 27327 | 0.011080 | | 2 7 1 7 | 11 6 2 1 | 26 188 | 27328 | -0.008900 | | 4 7 3 7 | 4 7 1 1 | 76 189 | 27524 | 0.007097 | | 3 7 2 5 | 15 9 1 2 | 39 104 | 39101 | 0.010523 | | 2 7 3 5 | 1 9 1 2 | 40 104 | 39102 | -0.007410 | | 7 7 6 5 | 4 8 1 2 | 74 103 | 39036 | 0.007082 | | 6 5 1 1 | 10 8 1 3 | 10 64 | 52570 | -0.013183 | | 6 5 1 1 | 11 8 1 3 | 11 64 | 52571 | 0.007407 | | 6 5 1 1 | 5 9 2 3 | 20 65 | 52726 | -0.012781 | | 6 5 1 1 | 6 9 2 3 | 21 65 | 52727 | 0.015820 | | 6 5 1 1 | 8 9 2 3 | 23 65 | 52729 | 0.011896 | | 6 5 1 1 | 1 10 1 3 | 1 66 | 52853 | 0.012359 | | 6 5 1 1 | 2 10 1 3 | 2 66 | 52854 | 0.010427 | | 5 5 2 1 | 7 8 1 3 | 52 64 | 52612 | -0.015957 | | 5 5 2 1 | 11 8 1 3 | 56 64 | 52616 | -0.008249 | | 5 5 2 1 | 2 9 1 3 | 47 65 | 52753 | 0.017391 | | 5 5 2 1 | 3 9 1 3 | 48 65 | 52754 | -0.008762 | | 5 5 2 1 | 17 9 1 3 | 62 65 | 52768 | 0.012506 | | 8 5 3 1 | 6 8 1 3 | 79 64 | 52639 | -0.020985 | | 8 5 3 1 | 7 8 1 3 | 80 64 | 52640 | -0.016520 | | 8 5 3 1 | 8 8 1 3 | 81 64 | 52641 | -0.016373 | | 2 5 5 1 | 4 7 1 3 | 85 63 | 52499 | -0.007395 | | 2 5 5 1 | 6 7 1 3 | 87 63 | 52501 | 0.019971 | | 2 5 5 1 | 8 7 1 3 | 89 63 | 52503 | 0.007402 | | 2 5 5 1 | 2 8 1 3 | 83 64 | 52643 | 0.009851 | | 2 5 5 1 | 13 8 1 3 | 94 64 | 52654 | -0.015859 | | 2 5 5 1 | 14 8 1 3 | 95 64 | 52655 | -0.013622 | | 2 5 5 1 | 15 8 1 3 | 96 64 | 52656 | -0.013050 | | 2 5 5 1 | 2 8 2 3 | 98 64 | 52658 | 0.007389 | | 2 5 5 1 | 8 9 2 3 | 104 65 | 52810 | 0.012566 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.017383 | | 1 5 6 1 | 4 7 1 3 | 115 63 | 52529 | -0.020773 | | 1 5 6 1 | 6 7 1 3 | 117 63 | 52531 | -0.015517 | | 1 5 6 1 | 27 8 1 3 | 138 64 | 52698 | 0.011900 | | 1 5 6 1 | 20 9 1 3 | 131 65 | 52837 | 0.010992 | | 1 5 6 1 | 21 9 1 3 | 132 65 | 52838 | 0.017070 | | 1 5 6 1 | 22 9 1 3 | 133 65 | 52839 | 0.009599 | | 1 5 6 1 | 24 9 1 3 | 135 65 | 52841 | -0.009529 | | 4 5 7 1 | 3 7 1 3 | 141 63 | 52555 | -0.017728 | | 4 5 7 1 | 4 7 1 3 | 142 63 | 52556 | 0.010481 | | 4 5 7 1 | 1 8 1 3 | 139 64 | 52699 | -0.022071 | | 4 5 7 1 | 3 8 1 3 | 141 64 | 52701 | -0.007466 | | 4 5 7 1 | 8 9 1 3 | 146 65 | 52852 | 0.013913 | | 6 1 1 5 | 7 13 1 2 | 7 154 | 65707 | -0.013063 | | 6 1 1 5 | 7 13 2 2 | 22 154 | 65722 | -0.009255 | | 5 1 2 5 | 25 18 1 2 | 70 159 | 66500 | -0.007638 | | 5 1 2 5 | 27 24 1 2 | 72 165 | 67378 | -0.008704 | | 5 1 2 5 | 28 24 1 2 | 73 165 | 67379 | 0.008193 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.024918 | | 2 1 5 5 | 6 11 2 2 | 102 152 | 65510 | -0.014582 | | 2 1 5 5 | 13 13 1 2 | 94 154 | 65794 | -0.007954 | | 2 1 5 5 | 8 17 2 2 | 104 158 | 66388 | 0.010967 | | 2 1 5 5 | 9 17 2 2 | 105 158 | 66389 | -0.014192 | | 2 1 5 5 | 4 18 1 2 | 85 159 | 66515 | -0.008073 | | 1 1 6 5 | 27 18 1 1 | 138 132 | 62626 | -0.007943 | | 1 1 6 5 | 26 10 1 2 | 137 151 | 65399 | -0.010770 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.011082 | | 1 1 6 5 | 6 11 1 2 | 117 152 | 65525 | -0.012479 | | 1 1 6 5 | 1 15 1 2 | 112 156 | 66104 | 0.009098 | | 1 1 6 5 | 16 15 1 2 | 127 156 | 66119 | 0.008366 | | 8 3 3 7 | 7 5 1 1 | 80 188 | 70744 | 0.007954 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.014528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.007062 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514325 13.995488 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514323 13.995445 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 -198.361966507915213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6622 % Double Excitation Contribution : 4.3378 % ||T1||/||T2|| : 4.6961 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 | | 0.970209 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.050698 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.087941 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.072005 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.043759 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.046541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041655 ******************************************************************************* -------------------------- 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= 1.047825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4977642209 13.5448534617 2 0.8743890211 23.7933356021 3 1.0442585657 28.4157210466 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.378525439172961 @@ 2 2 -198.001900639004930 @@ 2 3 -197.832031094373463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5473 % Double Excitation Contribution (+/-): 0.4159 % / 1.0368 % ||T1||/||T2|| : 8.2365 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 | | 0.976154 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.042383 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.032378 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.037806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0248 % Double Excitation Contribution (+/-): 0.2406 % / 0.7346 % ||T1||/||T2|| : 10.0769 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 | | 0.708185 | | 5 6 | 3 1 | 113 | | -0.654999 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 11 11 1 3 | 56 65 | (-) 9400 | -0.005216 | | 1 1 2 1 | 12 11 1 3 | 57 65 | (-) 9401 | 0.004884 | | 6 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.005297 | | 6 1 5 1 | 6 8 2 3 | 101 62 | (+) 9007 | -0.006789 | | 5 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005103 | | 5 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004753 | | 5 1 6 1 | 17 8 1 3 | 127 62 | (+) 9033 | 0.005971 | | 8 1 7 1 | 4 8 1 3 | 142 62 | (-) 9048 | -0.004534 | | 2 3 1 3 | 2 3 2 1 | 17 99 | (-) 14325 | 0.005216 | | 2 3 1 3 | 3 3 2 1 | 18 99 | (-) 14326 | -0.004884 | | 2 5 1 5 | 13 11 1 2 | 13 150 | (+) 21767 | 0.006286 | | 2 5 1 5 | 13 11 1 2 | 13 150 | (-) 21767 | -0.008708 | | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.005974 | | 2 5 1 5 | 12 12 2 2 | 27 151 | (+) 21927 | -0.004095 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.005141 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.008481 | | 2 5 1 5 | 14 14 1 2 | 14 153 | (-) 22206 | -0.005257 | | 2 5 1 5 | 10 14 3 2 | 40 153 | (-) 22232 | -0.004766 | | 2 5 1 5 | 14 16 2 2 | 29 155 | (-) 22513 | 0.006367 | | 2 5 1 5 | 15 16 2 2 | 30 155 | (-) 22514 | 0.005299 | | 2 5 1 5 | 3 16 3 2 | 33 155 | (-) 22517 | 0.006049 | | 2 5 1 5 | 11 17 1 2 | 11 156 | (+) 22641 | -0.007828 | | 2 5 1 5 | 11 17 1 2 | 11 156 | (-) 22641 | 0.008955 | | 2 5 1 5 | 12 17 1 2 | 12 156 | (+) 22642 | 0.004537 | | 2 5 1 5 | 12 17 1 2 | 12 156 | (-) 22642 | -0.005760 | | 1 5 2 5 | 11 11 1 2 | 56 150 | (-) 21810 | -0.005093 | | 1 5 2 5 | 12 11 1 2 | 57 150 | (-) 21811 | -0.004109 | | 1 5 2 5 | 13 11 1 2 | 58 150 | (-) 21812 | 0.009558 | | 1 5 2 5 | 4 12 1 2 | 49 151 | (-) 21949 | 0.006679 | | 1 5 2 5 | 5 12 1 2 | 50 151 | (+) 21950 | 0.008192 | | 1 5 2 5 | 6 12 1 2 | 51 151 | (-) 21951 | 0.004011 | | 1 5 2 5 | 19 12 1 2 | 64 151 | (+) 21964 | -0.004049 | | 1 5 2 5 | 19 12 1 2 | 64 151 | (-) 21964 | 0.005303 | | 1 5 2 5 | 10 14 1 2 | 55 153 | (+) 22247 | -0.005158 | | 1 5 2 5 | 10 14 1 2 | 55 153 | (-) 22247 | 0.008078 | | 1 5 2 5 | 19 15 1 2 | 64 154 | (-) 22402 | -0.005204 | | 1 5 2 5 | 20 15 1 2 | 65 154 | (-) 22403 | 0.004885 | | 1 5 2 5 | 11 16 1 2 | 56 155 | (+) 22540 | -0.006894 | | 1 5 2 5 | 11 16 1 2 | 56 155 | (-) 22540 | 0.006470 | | 1 5 2 5 | 13 16 1 2 | 58 155 | (+) 22542 | -0.004724 | | 1 5 2 5 | 13 16 1 2 | 58 155 | (-) 22542 | 0.004448 | | 1 5 2 5 | 26 16 1 2 | 71 155 | (+) 22555 | -0.005786 | | 1 5 2 5 | 26 16 1 2 | 71 155 | (-) 22555 | 0.006793 | | 4 5 3 5 | 4 13 1 2 | 76 152 | (+) 22122 | -0.004365 | | 4 5 3 5 | 6 13 1 2 | 78 152 | (+) 22124 | 0.004164 | | 4 5 3 5 | 1 16 1 2 | 73 155 | (-) 22557 | 0.004598 | | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.010319 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.010925 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.016072 | | 6 5 5 5 | 5 11 2 2 | 100 150 | (-) 21854 | 0.004427 | | 6 5 5 5 | 12 12 2 2 | 107 151 | (-) 22007 | 0.005705 | | 6 5 5 5 | 14 12 2 2 | 109 151 | (-) 22009 | -0.005365 | | 6 5 5 5 | 5 13 2 2 | 100 152 | (+) 22146 | -0.009178 | | 6 5 5 5 | 5 13 2 2 | 100 152 | (-) 22146 | 0.004884 | | 6 5 5 5 | 6 13 2 2 | 101 152 | (+) 22147 | -0.006674 | | 6 5 5 5 | 7 13 2 2 | 102 152 | (+) 22148 | -0.006856 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.004619 | | 5 5 6 5 | 8 10 1 2 | 118 149 | (+) 21726 | 0.004466 | | 5 5 6 5 | 8 10 1 2 | 118 149 | (-) 21726 | -0.003974 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.014358 | | 5 5 6 5 | 26 12 1 2 | 136 151 | (-) 22036 | -0.006787 | | 5 5 6 5 | 5 13 1 2 | 115 152 | (+) 22161 | -0.004229 | | 5 5 6 5 | 5 13 1 2 | 115 152 | (-) 22161 | 0.006635 | | 5 5 6 5 | 4 16 1 2 | 114 155 | (+) 22598 | -0.005222 | | 5 5 6 5 | 4 16 1 2 | 114 155 | (-) 22598 | 0.004719 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (+) 21752 | 0.005660 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.008831 | | 8 5 7 5 | 4 16 1 2 | 142 155 | (-) 22626 | 0.005053 | | 2 7 1 7 | 10 6 2 1 | 25 188 | (-) 27327 | 0.005204 | | 2 7 1 7 | 11 6 2 1 | 26 188 | (-) 27328 | -0.004885 | | 4 3 1 1 | 8 7 3 3 | 24 37 | (+) 32386 | 0.004699 | | 4 3 1 1 | 8 10 2 3 | 16 40 | (+) 32678 | 0.005037 | | 4 3 1 1 | 1 10 3 3 | 17 40 | (+) 32679 | -0.004691 | | 3 3 2 1 | 1 7 1 3 | 25 37 | (+) 32387 | -0.005050 | | 8 3 5 1 | 8 8 2 3 | 70 38 | (+) 32532 | 0.006237 | | 7 3 6 1 | 1 8 1 3 | 71 38 | (+) 32533 | -0.006556 | | 3 7 2 5 | 15 9 1 2 | 39 104 | (-) 39101 | -0.005672 | | 2 7 3 5 | 2 9 1 2 | 41 104 | (-) 39103 | 0.010456 | | 6 7 7 5 | 2 10 1 2 | 87 105 | (-) 39249 | -0.004410 | | 6 5 1 1 | 10 8 1 3 | 10 64 | (+) 52570 | -0.004909 | | 6 5 1 1 | 10 8 1 3 | 10 64 | (-) 52570 | 0.006353 | | 6 5 1 1 | 5 9 2 3 | 20 65 | (-) 52726 | 0.008007 | | 6 5 1 1 | 6 9 2 3 | 21 65 | (-) 52727 | -0.009628 | | 6 5 1 1 | 8 9 2 3 | 23 65 | (-) 52729 | -0.006778 | | 6 5 1 1 | 1 10 1 3 | 1 66 | (-) 52853 | -0.006756 | | 6 5 1 1 | 2 10 1 3 | 2 66 | (-) 52854 | -0.005767 | | 5 5 2 1 | 7 8 1 3 | 52 64 | (-) 52612 | 0.007772 | | 5 5 2 1 | 2 9 1 3 | 47 65 | (-) 52753 | -0.008024 | | 5 5 2 1 | 3 9 1 3 | 48 65 | (-) 52754 | 0.004218 | | 5 5 2 1 | 17 9 1 3 | 62 65 | (+) 52768 | 0.005157 | | 5 5 2 1 | 17 9 1 3 | 62 65 | (-) 52768 | -0.006794 | | 8 5 3 1 | 6 8 1 3 | 79 64 | (-) 52639 | 0.010904 | | 8 5 3 1 | 7 8 1 3 | 80 64 | (-) 52640 | 0.007432 | | 8 5 3 1 | 8 8 1 3 | 81 64 | (-) 52641 | 0.008553 | | 2 5 5 1 | 6 7 1 3 | 87 63 | (-) 52501 | -0.007745 | | 2 5 5 1 | 2 8 1 3 | 83 64 | (-) 52643 | -0.004452 | | 2 5 5 1 | 13 8 1 3 | 94 64 | (-) 52654 | 0.007667 | | 2 5 5 1 | 14 8 1 3 | 95 64 | (-) 52655 | 0.006274 | | 2 5 5 1 | 15 8 1 3 | 96 64 | (-) 52656 | 0.006151 | | 2 5 5 1 | 8 9 2 3 | 104 65 | (-) 52810 | -0.008676 | | 2 5 5 1 | 8 12 1 3 | 89 68 | (-) 53233 | -0.004203 | | 1 5 6 1 | 3 7 1 3 | 114 63 | (-) 52528 | -0.007271 | | 1 5 6 1 | 4 7 1 3 | 115 63 | (-) 52529 | 0.008920 | | 1 5 6 1 | 6 7 1 3 | 117 63 | (-) 52531 | 0.007073 | | 1 5 6 1 | 26 8 1 3 | 137 64 | (-) 52697 | -0.004196 | | 1 5 6 1 | 20 9 1 3 | 131 65 | (-) 52837 | -0.014742 | | 1 5 6 1 | 21 9 1 3 | 132 65 | (-) 52838 | -0.006686 | | 1 5 6 1 | 22 9 1 3 | 133 65 | (-) 52839 | -0.009726 | | 1 5 6 1 | 13 11 1 3 | 124 67 | (+) 53122 | 0.004550 | | 4 5 7 1 | 3 7 1 3 | 141 63 | (-) 52555 | 0.007830 | | 4 5 7 1 | 4 7 1 3 | 142 63 | (-) 52556 | -0.004646 | | 4 5 7 1 | 1 8 1 3 | 139 64 | (-) 52699 | 0.005488 | | 4 5 7 1 | 8 9 1 3 | 146 65 | (-) 52852 | -0.007569 | | 6 1 1 5 | 7 13 2 2 | 22 154 | (-) 65722 | 0.005173 | | 2 1 5 5 | 9 17 2 2 | 105 158 | (-) 66389 | 0.004551 | | 2 1 5 5 | 4 18 1 2 | 85 159 | (+) 66515 | -0.004107 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.008662 | | 1 1 6 5 | 26 10 1 2 | 137 151 | (-) 65399 | 0.011161 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.006648 | | 1 1 6 5 | 6 11 1 2 | 117 152 | (+) 65525 | -0.004584 | | 1 1 6 5 | 6 11 1 2 | 117 152 | (-) 65525 | 0.005983 | | 1 1 6 5 | 16 15 1 2 | 127 156 | (-) 66119 | -0.004050 | | 3 3 6 5 | 6 7 1 2 | 76 103 | (-) 82546 | 0.006006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.003950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1101 % Double Excitation Contribution (+/-): 0.6941 % / 2.1959 % ||T1||/||T2|| : 5.7968 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 | | 0.785976 | | 2 1 | 1 3 | 31 | | 0.387036 | | 5 6 | 3 1 | 113 | | -0.342530 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.077113 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.049689 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.055368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.033999 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= 1.044259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.497745 13.544321 2 0.874387 23.793274 3 1.044248 28.415444 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.832041281621741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5473 % Double Excitation Contribution (+/-): 0.4159 % / 1.0368 % ||T1||/||T2|| : 8.2364 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 | | 0.976155 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.042383 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.032378 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.037807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0248 % Double Excitation Contribution (+/-): 0.2406 % / 0.7345 % ||T1||/||T2|| : 10.0769 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 | | 0.708186 | | 5 6 | 3 1 | 113 | | -0.655000 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 11 11 1 3 | 56 65 | (-) 9400 | -0.005216 | | 1 1 2 1 | 12 11 1 3 | 57 65 | (-) 9401 | 0.004884 | | 6 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.005297 | | 6 1 5 1 | 6 8 2 3 | 101 62 | (+) 9007 | -0.006790 | | 5 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005103 | | 5 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004753 | | 5 1 6 1 | 17 8 1 3 | 127 62 | (+) 9033 | 0.005971 | | 8 1 7 1 | 4 8 1 3 | 142 62 | (-) 9048 | -0.004534 | | 2 3 1 3 | 2 3 2 1 | 17 99 | (-) 14325 | 0.005216 | | 2 3 1 3 | 3 3 2 1 | 18 99 | (-) 14326 | -0.004884 | | 2 5 1 5 | 13 11 1 2 | 13 150 | (+) 21767 | 0.006285 | | 2 5 1 5 | 13 11 1 2 | 13 150 | (-) 21767 | -0.008708 | | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.005974 | | 2 5 1 5 | 12 12 2 2 | 27 151 | (+) 21927 | -0.004095 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.005141 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.008481 | | 2 5 1 5 | 14 14 1 2 | 14 153 | (-) 22206 | -0.005257 | | 2 5 1 5 | 10 14 3 2 | 40 153 | (-) 22232 | -0.004766 | | 2 5 1 5 | 14 16 2 2 | 29 155 | (-) 22513 | 0.006367 | | 2 5 1 5 | 15 16 2 2 | 30 155 | (-) 22514 | 0.005299 | | 2 5 1 5 | 3 16 3 2 | 33 155 | (-) 22517 | 0.006049 | | 2 5 1 5 | 11 17 1 2 | 11 156 | (+) 22641 | -0.007828 | | 2 5 1 5 | 11 17 1 2 | 11 156 | (-) 22641 | 0.008955 | | 2 5 1 5 | 12 17 1 2 | 12 156 | (+) 22642 | 0.004537 | | 2 5 1 5 | 12 17 1 2 | 12 156 | (-) 22642 | -0.005760 | | 1 5 2 5 | 11 11 1 2 | 56 150 | (-) 21810 | -0.005093 | | 1 5 2 5 | 12 11 1 2 | 57 150 | (-) 21811 | -0.004109 | | 1 5 2 5 | 13 11 1 2 | 58 150 | (-) 21812 | 0.009558 | | 1 5 2 5 | 4 12 1 2 | 49 151 | (-) 21949 | 0.006679 | | 1 5 2 5 | 5 12 1 2 | 50 151 | (+) 21950 | 0.008192 | | 1 5 2 5 | 6 12 1 2 | 51 151 | (-) 21951 | 0.004011 | | 1 5 2 5 | 19 12 1 2 | 64 151 | (+) 21964 | -0.004049 | | 1 5 2 5 | 19 12 1 2 | 64 151 | (-) 21964 | 0.005303 | | 1 5 2 5 | 10 14 1 2 | 55 153 | (+) 22247 | -0.005158 | | 1 5 2 5 | 10 14 1 2 | 55 153 | (-) 22247 | 0.008078 | | 1 5 2 5 | 19 15 1 2 | 64 154 | (-) 22402 | -0.005204 | | 1 5 2 5 | 20 15 1 2 | 65 154 | (-) 22403 | 0.004885 | | 1 5 2 5 | 11 16 1 2 | 56 155 | (+) 22540 | -0.006894 | | 1 5 2 5 | 11 16 1 2 | 56 155 | (-) 22540 | 0.006470 | | 1 5 2 5 | 13 16 1 2 | 58 155 | (+) 22542 | -0.004724 | | 1 5 2 5 | 13 16 1 2 | 58 155 | (-) 22542 | 0.004448 | | 1 5 2 5 | 26 16 1 2 | 71 155 | (+) 22555 | -0.005786 | | 1 5 2 5 | 26 16 1 2 | 71 155 | (-) 22555 | 0.006793 | | 4 5 3 5 | 4 13 1 2 | 76 152 | (+) 22122 | -0.004365 | | 4 5 3 5 | 6 13 1 2 | 78 152 | (+) 22124 | 0.004164 | | 4 5 3 5 | 1 16 1 2 | 73 155 | (-) 22557 | 0.004598 | | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.010318 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.010924 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.016071 | | 6 5 5 5 | 5 11 2 2 | 100 150 | (-) 21854 | 0.004427 | | 6 5 5 5 | 12 12 2 2 | 107 151 | (-) 22007 | 0.005705 | | 6 5 5 5 | 14 12 2 2 | 109 151 | (-) 22009 | -0.005365 | | 6 5 5 5 | 5 13 2 2 | 100 152 | (+) 22146 | -0.009178 | | 6 5 5 5 | 5 13 2 2 | 100 152 | (-) 22146 | 0.004884 | | 6 5 5 5 | 6 13 2 2 | 101 152 | (+) 22147 | -0.006674 | | 6 5 5 5 | 7 13 2 2 | 102 152 | (+) 22148 | -0.006856 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.004618 | | 5 5 6 5 | 8 10 1 2 | 118 149 | (+) 21726 | 0.004466 | | 5 5 6 5 | 8 10 1 2 | 118 149 | (-) 21726 | -0.003973 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.014358 | | 5 5 6 5 | 26 12 1 2 | 136 151 | (-) 22036 | -0.006787 | | 5 5 6 5 | 5 13 1 2 | 115 152 | (+) 22161 | -0.004229 | | 5 5 6 5 | 5 13 1 2 | 115 152 | (-) 22161 | 0.006635 | | 5 5 6 5 | 4 16 1 2 | 114 155 | (+) 22598 | -0.005222 | | 5 5 6 5 | 4 16 1 2 | 114 155 | (-) 22598 | 0.004719 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (+) 21752 | 0.005660 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.008831 | | 8 5 7 5 | 4 16 1 2 | 142 155 | (-) 22626 | 0.005053 | | 2 7 1 7 | 10 6 2 1 | 25 188 | (-) 27327 | 0.005204 | | 2 7 1 7 | 11 6 2 1 | 26 188 | (-) 27328 | -0.004885 | | 4 3 1 1 | 8 7 3 3 | 24 37 | (+) 32386 | 0.004699 | | 4 3 1 1 | 8 10 2 3 | 16 40 | (+) 32678 | 0.005037 | | 4 3 1 1 | 1 10 3 3 | 17 40 | (+) 32679 | -0.004691 | | 3 3 2 1 | 1 7 1 3 | 25 37 | (+) 32387 | -0.005050 | | 8 3 5 1 | 8 8 2 3 | 70 38 | (+) 32532 | 0.006237 | | 7 3 6 1 | 1 8 1 3 | 71 38 | (+) 32533 | -0.006556 | | 3 7 2 5 | 15 9 1 2 | 39 104 | (-) 39101 | -0.005672 | | 2 7 3 5 | 2 9 1 2 | 41 104 | (-) 39103 | 0.010456 | | 6 7 7 5 | 2 10 1 2 | 87 105 | (-) 39249 | -0.004410 | | 6 5 1 1 | 10 8 1 3 | 10 64 | (+) 52570 | -0.004909 | | 6 5 1 1 | 10 8 1 3 | 10 64 | (-) 52570 | 0.006353 | | 6 5 1 1 | 5 9 2 3 | 20 65 | (-) 52726 | 0.008007 | | 6 5 1 1 | 6 9 2 3 | 21 65 | (-) 52727 | -0.009628 | | 6 5 1 1 | 8 9 2 3 | 23 65 | (-) 52729 | -0.006778 | | 6 5 1 1 | 1 10 1 3 | 1 66 | (-) 52853 | -0.006756 | | 6 5 1 1 | 2 10 1 3 | 2 66 | (-) 52854 | -0.005767 | | 5 5 2 1 | 7 8 1 3 | 52 64 | (-) 52612 | 0.007772 | | 5 5 2 1 | 2 9 1 3 | 47 65 | (-) 52753 | -0.008024 | | 5 5 2 1 | 3 9 1 3 | 48 65 | (-) 52754 | 0.004218 | | 5 5 2 1 | 17 9 1 3 | 62 65 | (+) 52768 | 0.005157 | | 5 5 2 1 | 17 9 1 3 | 62 65 | (-) 52768 | -0.006794 | | 8 5 3 1 | 6 8 1 3 | 79 64 | (-) 52639 | 0.010904 | | 8 5 3 1 | 7 8 1 3 | 80 64 | (-) 52640 | 0.007432 | | 8 5 3 1 | 8 8 1 3 | 81 64 | (-) 52641 | 0.008553 | | 2 5 5 1 | 6 7 1 3 | 87 63 | (-) 52501 | -0.007745 | | 2 5 5 1 | 2 8 1 3 | 83 64 | (-) 52643 | -0.004452 | | 2 5 5 1 | 13 8 1 3 | 94 64 | (-) 52654 | 0.007667 | | 2 5 5 1 | 14 8 1 3 | 95 64 | (-) 52655 | 0.006274 | | 2 5 5 1 | 15 8 1 3 | 96 64 | (-) 52656 | 0.006151 | | 2 5 5 1 | 8 9 2 3 | 104 65 | (-) 52810 | -0.008676 | | 2 5 5 1 | 8 12 1 3 | 89 68 | (-) 53233 | -0.004203 | | 1 5 6 1 | 3 7 1 3 | 114 63 | (-) 52528 | -0.007271 | | 1 5 6 1 | 4 7 1 3 | 115 63 | (-) 52529 | 0.008920 | | 1 5 6 1 | 6 7 1 3 | 117 63 | (-) 52531 | 0.007073 | | 1 5 6 1 | 26 8 1 3 | 137 64 | (-) 52697 | -0.004196 | | 1 5 6 1 | 20 9 1 3 | 131 65 | (-) 52837 | -0.014742 | | 1 5 6 1 | 21 9 1 3 | 132 65 | (-) 52838 | -0.006686 | | 1 5 6 1 | 22 9 1 3 | 133 65 | (-) 52839 | -0.009726 | | 1 5 6 1 | 13 11 1 3 | 124 67 | (+) 53122 | 0.004550 | | 4 5 7 1 | 3 7 1 3 | 141 63 | (-) 52555 | 0.007830 | | 4 5 7 1 | 4 7 1 3 | 142 63 | (-) 52556 | -0.004646 | | 4 5 7 1 | 1 8 1 3 | 139 64 | (-) 52699 | 0.005488 | | 4 5 7 1 | 8 9 1 3 | 146 65 | (-) 52852 | -0.007569 | | 6 1 1 5 | 7 13 2 2 | 22 154 | (-) 65722 | 0.005173 | | 2 1 5 5 | 9 17 2 2 | 105 158 | (-) 66389 | 0.004551 | | 2 1 5 5 | 4 18 1 2 | 85 159 | (+) 66515 | -0.004107 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.008662 | | 1 1 6 5 | 26 10 1 2 | 137 151 | (-) 65399 | 0.011161 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.006648 | | 1 1 6 5 | 6 11 1 2 | 117 152 | (+) 65525 | -0.004584 | | 1 1 6 5 | 6 11 1 2 | 117 152 | (-) 65525 | 0.005983 | | 1 1 6 5 | 16 15 1 2 | 127 156 | (-) 66119 | -0.004050 | | 3 3 6 5 | 6 7 1 2 | 76 103 | (-) 82546 | 0.006006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.003950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1101 % Double Excitation Contribution (+/-): 0.6940 % / 2.1959 % ||T1||/||T2|| : 5.7968 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 | | 0.785976 | | 2 1 | 1 3 | 31 | | 0.387036 | | 5 6 | 3 1 | 113 | | -0.342535 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.077113 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.049689 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.055368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.033999 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= 0.874387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.497369 13.534111 2 0.874449 23.794972 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.001840515694226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5744 % Double Excitation Contribution (+/-): 0.4076 % / 1.0180 % ||T1||/||T2|| : 8.3153 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 | | 0.976323 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.041679 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.031671 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.037097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0334 % Double Excitation Contribution (+/-): 0.2384 % / 0.7282 % ||T1||/||T2|| : 10.1220 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 | | 0.708517 | | 5 6 | 3 1 | 113 | | -0.654745 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 11 11 1 3 | 56 65 | (-) 9400 | -0.005207 | | 1 1 2 1 | 12 11 1 3 | 57 65 | (-) 9401 | 0.004875 | | 6 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.005275 | | 6 1 5 1 | 6 8 2 3 | 101 62 | (+) 9007 | -0.006771 | | 5 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005097 | | 5 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004747 | | 5 1 6 1 | 17 8 1 3 | 127 62 | (+) 9033 | 0.005908 | | 8 1 7 1 | 4 8 1 3 | 142 62 | (-) 9048 | -0.004494 | | 2 3 1 3 | 2 3 2 1 | 17 99 | (-) 14325 | 0.005207 | | 2 3 1 3 | 3 3 2 1 | 18 99 | (-) 14326 | -0.004875 | | 2 5 1 5 | 13 11 1 2 | 13 150 | (+) 21767 | 0.006178 | | 2 5 1 5 | 13 11 1 2 | 13 150 | (-) 21767 | -0.008581 | | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.005915 | | 2 5 1 5 | 12 12 2 2 | 27 151 | (+) 21927 | -0.004092 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.005066 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.008401 | | 2 5 1 5 | 14 14 1 2 | 14 153 | (-) 22206 | -0.005241 | | 2 5 1 5 | 10 14 3 2 | 40 153 | (-) 22232 | -0.004743 | | 2 5 1 5 | 14 16 2 2 | 29 155 | (-) 22513 | 0.006352 | | 2 5 1 5 | 15 16 2 2 | 30 155 | (-) 22514 | 0.005284 | | 2 5 1 5 | 3 16 3 2 | 33 155 | (-) 22517 | 0.006043 | | 2 5 1 5 | 11 17 1 2 | 11 156 | (+) 22641 | -0.007804 | | 2 5 1 5 | 11 17 1 2 | 11 156 | (-) 22641 | 0.008931 | | 2 5 1 5 | 12 17 1 2 | 12 156 | (+) 22642 | 0.004531 | | 2 5 1 5 | 12 17 1 2 | 12 156 | (-) 22642 | -0.005753 | | 1 5 2 5 | 11 11 1 2 | 56 150 | (-) 21810 | -0.005021 | | 1 5 2 5 | 12 11 1 2 | 57 150 | (-) 21811 | -0.004103 | | 1 5 2 5 | 13 11 1 2 | 58 150 | (-) 21812 | 0.009520 | | 1 5 2 5 | 4 12 1 2 | 49 151 | (-) 21949 | 0.006636 | | 1 5 2 5 | 5 12 1 2 | 50 151 | (+) 21950 | 0.008178 | | 1 5 2 5 | 6 12 1 2 | 51 151 | (-) 21951 | 0.004010 | | 1 5 2 5 | 19 12 1 2 | 64 151 | (+) 21964 | -0.004011 | | 1 5 2 5 | 19 12 1 2 | 64 151 | (-) 21964 | 0.005263 | | 1 5 2 5 | 10 14 1 2 | 55 153 | (+) 22247 | -0.005116 | | 1 5 2 5 | 10 14 1 2 | 55 153 | (-) 22247 | 0.008016 | | 1 5 2 5 | 19 15 1 2 | 64 154 | (-) 22402 | -0.005196 | | 1 5 2 5 | 20 15 1 2 | 65 154 | (-) 22403 | 0.004877 | | 1 5 2 5 | 11 16 1 2 | 56 155 | (+) 22540 | -0.006877 | | 1 5 2 5 | 11 16 1 2 | 56 155 | (-) 22540 | 0.006457 | | 1 5 2 5 | 13 16 1 2 | 58 155 | (+) 22542 | -0.004717 | | 1 5 2 5 | 13 16 1 2 | 58 155 | (-) 22542 | 0.004445 | | 1 5 2 5 | 26 16 1 2 | 71 155 | (+) 22555 | -0.005770 | | 1 5 2 5 | 26 16 1 2 | 71 155 | (-) 22555 | 0.006775 | | 4 5 3 5 | 4 13 1 2 | 76 152 | (+) 22122 | -0.004355 | | 4 5 3 5 | 6 13 1 2 | 78 152 | (+) 22124 | 0.004161 | | 4 5 3 5 | 1 16 1 2 | 73 155 | (-) 22557 | 0.004594 | | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.010020 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.010560 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.015647 | | 6 5 5 5 | 5 11 2 2 | 100 150 | (-) 21854 | 0.004404 | | 6 5 5 5 | 12 12 2 2 | 107 151 | (-) 22007 | 0.005677 | | 6 5 5 5 | 14 12 2 2 | 109 151 | (-) 22009 | -0.005364 | | 6 5 5 5 | 5 13 2 2 | 100 152 | (+) 22146 | -0.009151 | | 6 5 5 5 | 5 13 2 2 | 100 152 | (-) 22146 | 0.004874 | | 6 5 5 5 | 6 13 2 2 | 101 152 | (+) 22147 | -0.006662 | | 6 5 5 5 | 7 13 2 2 | 102 152 | (+) 22148 | -0.006851 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.004514 | | 5 5 6 5 | 8 10 1 2 | 118 149 | (+) 21726 | 0.004395 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.014240 | | 5 5 6 5 | 26 12 1 2 | 136 151 | (-) 22036 | -0.006778 | | 5 5 6 5 | 5 13 1 2 | 115 152 | (+) 22161 | -0.004219 | | 5 5 6 5 | 5 13 1 2 | 115 152 | (-) 22161 | 0.006614 | | 5 5 6 5 | 4 16 1 2 | 114 155 | (+) 22598 | -0.005208 | | 5 5 6 5 | 4 16 1 2 | 114 155 | (-) 22598 | 0.004707 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (+) 21752 | 0.005587 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.008708 | | 8 5 7 5 | 4 16 1 2 | 142 155 | (-) 22626 | 0.005042 | | 2 7 1 7 | 10 6 2 1 | 25 188 | (-) 27327 | 0.005196 | | 2 7 1 7 | 11 6 2 1 | 26 188 | (-) 27328 | -0.004877 | | 4 3 1 1 | 8 7 3 3 | 24 37 | (+) 32386 | 0.004668 | | 4 3 1 1 | 8 10 2 3 | 16 40 | (+) 32678 | 0.005030 | | 4 3 1 1 | 1 10 3 3 | 17 40 | (+) 32679 | -0.004684 | | 3 3 2 1 | 1 7 1 3 | 25 37 | (+) 32387 | -0.005034 | | 8 3 5 1 | 8 8 2 3 | 70 38 | (+) 32532 | 0.006223 | | 7 3 6 1 | 1 8 1 3 | 71 38 | (+) 32533 | -0.006542 | | 3 7 2 5 | 15 9 1 2 | 39 104 | (-) 39101 | -0.005558 | | 2 7 3 5 | 2 9 1 2 | 41 104 | (-) 39103 | 0.010379 | | 6 7 7 5 | 2 10 1 2 | 87 105 | (-) 39249 | -0.004401 | | 6 5 1 1 | 10 8 1 3 | 10 64 | (+) 52570 | -0.004893 | | 6 5 1 1 | 10 8 1 3 | 10 64 | (-) 52570 | 0.006336 | | 6 5 1 1 | 5 9 2 3 | 20 65 | (-) 52726 | 0.007991 | | 6 5 1 1 | 6 9 2 3 | 21 65 | (-) 52727 | -0.009607 | | 6 5 1 1 | 8 9 2 3 | 23 65 | (-) 52729 | -0.006768 | | 6 5 1 1 | 1 10 1 3 | 1 66 | (-) 52853 | -0.006742 | | 6 5 1 1 | 2 10 1 3 | 2 66 | (-) 52854 | -0.005760 | | 5 5 2 1 | 7 8 1 3 | 52 64 | (-) 52612 | 0.007753 | | 5 5 2 1 | 2 9 1 3 | 47 65 | (-) 52753 | -0.008007 | | 5 5 2 1 | 3 9 1 3 | 48 65 | (-) 52754 | 0.004214 | | 5 5 2 1 | 17 9 1 3 | 62 65 | (+) 52768 | 0.005145 | | 5 5 2 1 | 17 9 1 3 | 62 65 | (-) 52768 | -0.006780 | | 8 5 3 1 | 6 8 1 3 | 79 64 | (-) 52639 | 0.010857 | | 8 5 3 1 | 7 8 1 3 | 80 64 | (-) 52640 | 0.007418 | | 8 5 3 1 | 8 8 1 3 | 81 64 | (-) 52641 | 0.008545 | | 2 5 5 1 | 6 7 1 3 | 87 63 | (-) 52501 | -0.007742 | | 2 5 5 1 | 2 8 1 3 | 83 64 | (-) 52643 | -0.004452 | | 2 5 5 1 | 13 8 1 3 | 94 64 | (-) 52654 | 0.007630 | | 2 5 5 1 | 14 8 1 3 | 95 64 | (-) 52655 | 0.006259 | | 2 5 5 1 | 15 8 1 3 | 96 64 | (-) 52656 | 0.006145 | | 2 5 5 1 | 8 9 2 3 | 104 65 | (-) 52810 | -0.008662 | | 2 5 5 1 | 8 12 1 3 | 89 68 | (-) 53233 | -0.004195 | | 1 5 6 1 | 3 7 1 3 | 114 63 | (-) 52528 | -0.007256 | | 1 5 6 1 | 4 7 1 3 | 115 63 | (-) 52529 | 0.008906 | | 1 5 6 1 | 6 7 1 3 | 117 63 | (-) 52531 | 0.007070 | | 1 5 6 1 | 26 8 1 3 | 137 64 | (-) 52697 | -0.004190 | | 1 5 6 1 | 20 9 1 3 | 131 65 | (-) 52837 | -0.014691 | | 1 5 6 1 | 21 9 1 3 | 132 65 | (-) 52838 | -0.006673 | | 1 5 6 1 | 22 9 1 3 | 133 65 | (-) 52839 | -0.009712 | | 1 5 6 1 | 13 11 1 3 | 124 67 | (+) 53122 | 0.004550 | | 4 5 7 1 | 3 7 1 3 | 141 63 | (-) 52555 | 0.007814 | | 4 5 7 1 | 4 7 1 3 | 142 63 | (-) 52556 | -0.004645 | | 4 5 7 1 | 1 8 1 3 | 139 64 | (-) 52699 | 0.005486 | | 4 5 7 1 | 8 9 1 3 | 146 65 | (-) 52852 | -0.007548 | | 6 1 1 5 | 7 13 2 2 | 22 154 | (-) 65722 | 0.005034 | | 2 1 5 5 | 9 17 2 2 | 105 158 | (-) 66389 | 0.004547 | | 2 1 5 5 | 4 18 1 2 | 85 159 | (+) 66515 | -0.004101 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.008612 | | 1 1 6 5 | 26 10 1 2 | 137 151 | (-) 65399 | 0.011102 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.006497 | | 1 1 6 5 | 6 11 1 2 | 117 152 | (+) 65525 | -0.004554 | | 1 1 6 5 | 6 11 1 2 | 117 152 | (-) 65525 | 0.005948 | | 1 1 6 5 | 16 15 1 2 | 127 156 | (-) 66119 | -0.004041 | | 3 3 6 5 | 6 7 1 2 | 76 103 | (-) 82546 | 0.005979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.003933 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.497369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496689 13.515583 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496686 13.515513 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.379603694759794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6214 % Double Excitation Contribution (+/-): 0.3934 % / 0.9851 % ||T1||/||T2|| : 8.4580 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 | | 0.976624 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.040444 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.030456 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.035863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023483 ******************************************************************************* -------------------------- 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= 1.080336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5153526669 14.0234594221 2 0.9316099119 25.3503952463 3 1.0759560738 29.2782541165 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.360936993223334 @@ 3 2 -197.944679748209467 @@ 3 3 -197.800333586328122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4290 % Double Excitation Contribution : 4.5710 % ||T1||/||T2|| : 4.5692 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 | | 0.968976 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051946 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.076220 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.092103 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.045470 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.048077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8583 % Double Excitation Contribution : 3.1417 % ||T1||/||T2|| : 5.5525 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 | | 0.752129 | | 5 7 | 3 1 | 121 | | -0.598793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 22 2 3 | 26 76 | 10976 | 0.011132 | | 3 1 1 1 | 12 22 2 3 | 27 76 | 10977 | -0.008687 | | 7 1 5 1 | 5 8 2 3 | 100 62 | 9006 | 0.011132 | | 7 1 5 1 | 6 8 2 3 | 101 62 | 9007 | -0.008687 | | 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | 0.007704 | | 8 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.011082 | | 8 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008734 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.015108 | | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.008080 | | 3 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.009376 | | 3 5 1 5 | 4 23 2 2 | 19 162 | 23525 | -0.013434 | | 3 5 1 5 | 6 23 2 2 | 21 162 | 23527 | -0.007437 | | 3 5 1 5 | 4 23 3 2 | 34 162 | 23540 | -0.021427 | | 3 5 1 5 | 6 23 3 2 | 36 162 | 23542 | -0.010632 | | 3 5 1 5 | 4 24 2 2 | 19 163 | 23671 | 0.007670 | | 3 5 1 5 | 10 25 1 2 | 10 164 | 23808 | -0.015084 | | 3 5 1 5 | 10 25 2 2 | 25 164 | 23823 | -0.016947 | | 3 5 1 5 | 11 25 2 2 | 26 164 | 23824 | 0.010081 | | 3 5 1 5 | 4 26 3 2 | 34 165 | 23978 | 0.011093 | | 3 5 1 5 | 5 26 3 2 | 35 165 | 23979 | -0.008914 | | 3 5 1 5 | 3 27 1 2 | 3 166 | 24093 | -0.011860 | | 3 5 1 5 | 11 27 2 2 | 26 166 | 24116 | -0.013271 | | 3 5 1 5 | 13 27 2 2 | 28 166 | 24118 | -0.009018 | | 3 5 1 5 | 11 27 3 2 | 41 166 | 24131 | -0.011292 | | 3 5 1 5 | 13 27 3 2 | 43 166 | 24133 | -0.008484 | | 1 5 3 5 | 4 11 1 2 | 57 150 | 21811 | 0.011093 | | 1 5 3 5 | 5 11 1 2 | 58 150 | 21812 | -0.008914 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.024609 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.034090 | | 1 5 3 5 | 17 22 1 2 | 70 161 | 23430 | -0.009656 | | 1 5 3 5 | 24 23 1 2 | 77 162 | 23583 | -0.013554 | | 1 5 3 5 | 26 23 1 2 | 79 162 | 23585 | 0.018572 | | 1 5 3 5 | 17 24 1 2 | 70 163 | 23722 | -0.012945 | | 7 5 5 5 | 13 12 2 2 | 108 151 | 22008 | 0.007095 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.007887 | | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.021956 | | 7 5 5 5 | 11 23 2 2 | 106 162 | 23612 | 0.009468 | | 7 5 5 5 | 4 27 1 2 | 84 166 | 24174 | -0.009570 | | 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.013768 | | 8 5 6 5 | 2 27 1 2 | 112 166 | 24202 | -0.017427 | | 8 5 6 5 | 3 27 1 2 | 113 166 | 24203 | 0.011387 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.013451 | | 5 5 7 5 | 20 22 1 2 | 138 161 | 23498 | -0.010726 | | 5 5 7 5 | 24 22 1 2 | 142 161 | 23502 | -0.007372 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.033990 | | 5 5 7 5 | 3 23 1 2 | 121 162 | 23627 | 0.011702 | | 5 5 7 5 | 11 24 1 2 | 129 163 | 23781 | 0.016953 | | 5 5 7 5 | 12 24 1 2 | 130 163 | 23782 | -0.008971 | | 5 5 7 5 | 27 26 1 2 | 145 165 | 24089 | -0.010817 | | 5 5 7 5 | 28 26 1 2 | 146 165 | 24090 | -0.010559 | | 5 5 7 5 | 9 27 1 2 | 127 166 | 24217 | -0.018437 | | 5 5 7 5 | 10 27 1 2 | 128 166 | 24218 | 0.013551 | | 3 6 1 6 | 2 1 3 1 | 32 168 | 24414 | -0.008713 | | 7 6 5 6 | 13 3 1 1 | 93 170 | 24767 | 0.007354 | | 5 6 7 6 | 25 4 1 1 | 143 171 | 24963 | 0.007095 | | 4 5 1 6 | 5 16 3 1 | 21 126 | 41283 | 0.010625 | | 4 5 1 6 | 6 16 3 1 | 22 126 | 41284 | -0.007414 | | 8 5 5 6 | 2 15 1 1 | 56 125 | 41218 | 0.007124 | | 7 5 1 1 | 15 19 2 3 | 30 75 | 54196 | -0.015997 | | 7 5 1 1 | 4 19 3 3 | 34 75 | 54200 | -0.008252 | | 7 5 1 1 | 1 20 1 3 | 1 76 | 54313 | 0.011914 | | 7 5 1 1 | 10 20 2 3 | 25 76 | 54337 | 0.012528 | | 7 5 1 1 | 10 20 3 3 | 40 76 | 54352 | 0.017422 | | 7 5 1 1 | 11 20 3 3 | 41 76 | 54353 | -0.008767 | | 5 5 3 1 | 10 18 1 3 | 63 74 | 54083 | -0.007402 | | 5 5 3 1 | 12 18 1 3 | 65 74 | 54085 | 0.019981 | | 5 5 3 1 | 14 18 1 3 | 67 74 | 54087 | 0.007402 | | 5 5 3 1 | 4 19 1 3 | 57 75 | 54223 | -0.015930 | | 5 5 3 1 | 5 19 1 3 | 58 75 | 54224 | -0.013648 | | 5 5 3 1 | 6 19 1 3 | 59 75 | 54225 | -0.013060 | | 5 5 3 1 | 8 19 1 3 | 61 75 | 54227 | 0.007386 | | 5 5 3 1 | 19 19 1 3 | 72 75 | 54238 | -0.021057 | | 5 5 3 1 | 20 19 1 3 | 73 75 | 54239 | -0.016549 | | 5 5 3 1 | 21 19 1 3 | 74 75 | 54240 | -0.016380 | | 5 5 3 1 | 23 19 1 3 | 76 75 | 54242 | 0.009848 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.017404 | | 3 5 5 1 | 12 18 1 3 | 93 74 | 54113 | -0.020794 | | 3 5 5 1 | 14 18 1 3 | 95 74 | 54115 | -0.015522 | | 3 5 5 1 | 1 20 1 3 | 82 76 | 54394 | 0.012592 | | 3 5 5 1 | 13 20 2 3 | 109 76 | 54421 | 0.013945 | | 3 5 5 1 | 14 20 2 3 | 110 76 | 54422 | 0.012382 | | 3 5 5 1 | 15 20 2 3 | 111 76 | 54423 | 0.010440 | | 4 5 6 1 | 8 18 1 3 | 119 74 | 54139 | -0.013216 | | 4 5 6 1 | 5 19 1 3 | 116 75 | 54282 | 0.011907 | | 4 5 6 1 | 6 19 1 3 | 117 75 | 54283 | -0.022090 | | 4 5 6 1 | 8 19 1 3 | 119 75 | 54285 | -0.007472 | | 1 5 7 1 | 1 18 1 3 | 120 74 | 54140 | 0.007408 | | 1 5 7 1 | 15 18 1 3 | 134 74 | 54154 | -0.017758 | | 1 5 7 1 | 16 18 1 3 | 135 74 | 54155 | 0.010481 | | 1 5 7 1 | 25 19 1 3 | 144 75 | 54310 | -0.012800 | | 1 5 7 1 | 26 19 1 3 | 145 75 | 54311 | 0.015848 | | 1 5 7 1 | 5 20 1 3 | 124 76 | 54436 | 0.011015 | | 1 5 7 1 | 6 20 1 3 | 125 76 | 54437 | 0.017098 | | 1 5 7 1 | 7 20 1 3 | 126 76 | 54438 | 0.009610 | | 1 5 7 1 | 9 20 1 3 | 128 76 | 54440 | -0.009538 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.011274 | | 5 1 3 5 | 27 22 1 2 | 80 163 | 67094 | -0.012543 | | 5 1 3 5 | 19 24 1 2 | 72 165 | 67378 | 0.007975 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.025373 | | 3 1 5 5 | 14 22 1 2 | 95 163 | 67109 | -0.014650 | | 3 1 5 5 | 9 26 1 2 | 90 167 | 67688 | 0.008381 | | 3 1 5 5 | 9 26 2 2 | 105 167 | 67703 | 0.009112 | | 4 1 6 5 | 4 21 1 2 | 115 162 | 66983 | -0.010827 | | 1 1 7 5 | 19 18 1 1 | 138 132 | 62626 | -0.007950 | | 1 1 7 5 | 17 10 1 2 | 136 151 | 65398 | 0.007975 | | 1 1 7 5 | 12 23 1 2 | 131 164 | 67291 | -0.009483 | | 1 1 7 5 | 27 23 1 2 | 146 164 | 67306 | -0.013338 | | 8 2 2 6 | 3 2 1 1 | 48 170 | 68084 | -0.008081 | | 8 2 2 6 | 5 8 1 1 | 50 176 | 68962 | -0.008706 | | 8 2 2 6 | 6 8 1 1 | 51 176 | 68963 | 0.008199 | | 5 2 3 6 | 10 2 1 1 | 63 170 | 68099 | -0.007643 | | 3 2 5 6 | 1 1 1 1 | 82 169 | 67972 | 0.010977 | | 3 2 5 6 | 2 1 1 1 | 83 169 | 67973 | -0.014203 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.014838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.007090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5799 % Double Excitation Contribution : 8.4201 % ||T1||/||T2|| : 3.2979 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 | | 0.833268 | | 3 1 | 1 3 | 31 | | 0.393538 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.068472 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.117949 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.126245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.191395 Printed all double excitations greater than 0.058035 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= 1.075956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515339 14.023079 2 0.931610 25.350398 3 1.075964 29.278477 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.800325382302589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4291 % Double Excitation Contribution : 4.5709 % ||T1||/||T2|| : 4.5692 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 | | 0.968976 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051946 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.076219 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.092101 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.045469 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.048076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8583 % Double Excitation Contribution : 3.1417 % ||T1||/||T2|| : 5.5525 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 | | 0.752129 | | 5 7 | 3 1 | 121 | | -0.598793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 22 2 3 | 26 76 | 10976 | 0.011132 | | 3 1 1 1 | 12 22 2 3 | 27 76 | 10977 | -0.008687 | | 7 1 5 1 | 5 8 2 3 | 100 62 | 9006 | 0.011132 | | 7 1 5 1 | 6 8 2 3 | 101 62 | 9007 | -0.008687 | | 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | 0.007704 | | 8 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.011082 | | 8 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008734 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.015108 | | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.008080 | | 3 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.009376 | | 3 5 1 5 | 4 23 2 2 | 19 162 | 23525 | -0.013434 | | 3 5 1 5 | 6 23 2 2 | 21 162 | 23527 | -0.007437 | | 3 5 1 5 | 4 23 3 2 | 34 162 | 23540 | -0.021427 | | 3 5 1 5 | 6 23 3 2 | 36 162 | 23542 | -0.010632 | | 3 5 1 5 | 4 24 2 2 | 19 163 | 23671 | 0.007670 | | 3 5 1 5 | 10 25 1 2 | 10 164 | 23808 | -0.015084 | | 3 5 1 5 | 10 25 2 2 | 25 164 | 23823 | -0.016947 | | 3 5 1 5 | 11 25 2 2 | 26 164 | 23824 | 0.010081 | | 3 5 1 5 | 4 26 3 2 | 34 165 | 23978 | 0.011093 | | 3 5 1 5 | 5 26 3 2 | 35 165 | 23979 | -0.008914 | | 3 5 1 5 | 3 27 1 2 | 3 166 | 24093 | -0.011860 | | 3 5 1 5 | 11 27 2 2 | 26 166 | 24116 | -0.013271 | | 3 5 1 5 | 13 27 2 2 | 28 166 | 24118 | -0.009018 | | 3 5 1 5 | 11 27 3 2 | 41 166 | 24131 | -0.011292 | | 3 5 1 5 | 13 27 3 2 | 43 166 | 24133 | -0.008484 | | 1 5 3 5 | 4 11 1 2 | 57 150 | 21811 | 0.011093 | | 1 5 3 5 | 5 11 1 2 | 58 150 | 21812 | -0.008914 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.024609 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.034090 | | 1 5 3 5 | 17 22 1 2 | 70 161 | 23430 | -0.009656 | | 1 5 3 5 | 24 23 1 2 | 77 162 | 23583 | -0.013555 | | 1 5 3 5 | 26 23 1 2 | 79 162 | 23585 | 0.018572 | | 1 5 3 5 | 17 24 1 2 | 70 163 | 23722 | -0.012946 | | 7 5 5 5 | 13 12 2 2 | 108 151 | 22008 | 0.007095 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.007887 | | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.021956 | | 7 5 5 5 | 11 23 2 2 | 106 162 | 23612 | 0.009468 | | 7 5 5 5 | 4 27 1 2 | 84 166 | 24174 | -0.009570 | | 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.013767 | | 8 5 6 5 | 2 27 1 2 | 112 166 | 24202 | -0.017427 | | 8 5 6 5 | 3 27 1 2 | 113 166 | 24203 | 0.011387 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.013450 | | 5 5 7 5 | 20 22 1 2 | 138 161 | 23498 | -0.010726 | | 5 5 7 5 | 24 22 1 2 | 142 161 | 23502 | -0.007372 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.033990 | | 5 5 7 5 | 3 23 1 2 | 121 162 | 23627 | 0.011702 | | 5 5 7 5 | 11 24 1 2 | 129 163 | 23781 | 0.016953 | | 5 5 7 5 | 12 24 1 2 | 130 163 | 23782 | -0.008971 | | 5 5 7 5 | 27 26 1 2 | 145 165 | 24089 | -0.010817 | | 5 5 7 5 | 28 26 1 2 | 146 165 | 24090 | -0.010559 | | 5 5 7 5 | 9 27 1 2 | 127 166 | 24217 | -0.018437 | | 5 5 7 5 | 10 27 1 2 | 128 166 | 24218 | 0.013551 | | 3 6 1 6 | 2 1 3 1 | 32 168 | 24414 | -0.008713 | | 7 6 5 6 | 13 3 1 1 | 93 170 | 24767 | 0.007354 | | 5 6 7 6 | 25 4 1 1 | 143 171 | 24963 | 0.007095 | | 4 5 1 6 | 5 16 3 1 | 21 126 | 41283 | 0.010625 | | 4 5 1 6 | 6 16 3 1 | 22 126 | 41284 | -0.007414 | | 8 5 5 6 | 2 15 1 1 | 56 125 | 41218 | 0.007124 | | 7 5 1 1 | 15 19 2 3 | 30 75 | 54196 | -0.015997 | | 7 5 1 1 | 4 19 3 3 | 34 75 | 54200 | -0.008252 | | 7 5 1 1 | 1 20 1 3 | 1 76 | 54313 | 0.011914 | | 7 5 1 1 | 10 20 2 3 | 25 76 | 54337 | 0.012528 | | 7 5 1 1 | 10 20 3 3 | 40 76 | 54352 | 0.017422 | | 7 5 1 1 | 11 20 3 3 | 41 76 | 54353 | -0.008767 | | 5 5 3 1 | 10 18 1 3 | 63 74 | 54083 | -0.007402 | | 5 5 3 1 | 12 18 1 3 | 65 74 | 54085 | 0.019981 | | 5 5 3 1 | 14 18 1 3 | 67 74 | 54087 | 0.007402 | | 5 5 3 1 | 4 19 1 3 | 57 75 | 54223 | -0.015930 | | 5 5 3 1 | 5 19 1 3 | 58 75 | 54224 | -0.013648 | | 5 5 3 1 | 6 19 1 3 | 59 75 | 54225 | -0.013060 | | 5 5 3 1 | 8 19 1 3 | 61 75 | 54227 | 0.007386 | | 5 5 3 1 | 19 19 1 3 | 72 75 | 54238 | -0.021057 | | 5 5 3 1 | 20 19 1 3 | 73 75 | 54239 | -0.016549 | | 5 5 3 1 | 21 19 1 3 | 74 75 | 54240 | -0.016380 | | 5 5 3 1 | 23 19 1 3 | 76 75 | 54242 | 0.009848 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.017404 | | 3 5 5 1 | 12 18 1 3 | 93 74 | 54113 | -0.020794 | | 3 5 5 1 | 14 18 1 3 | 95 74 | 54115 | -0.015522 | | 3 5 5 1 | 1 20 1 3 | 82 76 | 54394 | 0.012592 | | 3 5 5 1 | 13 20 2 3 | 109 76 | 54421 | 0.013945 | | 3 5 5 1 | 14 20 2 3 | 110 76 | 54422 | 0.012382 | | 3 5 5 1 | 15 20 2 3 | 111 76 | 54423 | 0.010440 | | 4 5 6 1 | 8 18 1 3 | 119 74 | 54139 | -0.013215 | | 4 5 6 1 | 5 19 1 3 | 116 75 | 54282 | 0.011907 | | 4 5 6 1 | 6 19 1 3 | 117 75 | 54283 | -0.022090 | | 4 5 6 1 | 8 19 1 3 | 119 75 | 54285 | -0.007472 | | 1 5 7 1 | 1 18 1 3 | 120 74 | 54140 | 0.007408 | | 1 5 7 1 | 15 18 1 3 | 134 74 | 54154 | -0.017758 | | 1 5 7 1 | 16 18 1 3 | 135 74 | 54155 | 0.010481 | | 1 5 7 1 | 25 19 1 3 | 144 75 | 54310 | -0.012800 | | 1 5 7 1 | 26 19 1 3 | 145 75 | 54311 | 0.015848 | | 1 5 7 1 | 5 20 1 3 | 124 76 | 54436 | 0.011015 | | 1 5 7 1 | 6 20 1 3 | 125 76 | 54437 | 0.017098 | | 1 5 7 1 | 7 20 1 3 | 126 76 | 54438 | 0.009610 | | 1 5 7 1 | 9 20 1 3 | 128 76 | 54440 | -0.009538 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.011270 | | 5 1 3 5 | 27 22 1 2 | 80 163 | 67094 | -0.012543 | | 5 1 3 5 | 19 24 1 2 | 72 165 | 67378 | 0.007975 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.025370 | | 3 1 5 5 | 14 22 1 2 | 95 163 | 67109 | -0.014650 | | 3 1 5 5 | 9 26 1 2 | 90 167 | 67688 | 0.008381 | | 3 1 5 5 | 9 26 2 2 | 105 167 | 67703 | 0.009112 | | 4 1 6 5 | 4 21 1 2 | 115 162 | 66983 | -0.010827 | | 1 1 7 5 | 19 18 1 1 | 138 132 | 62626 | -0.007950 | | 1 1 7 5 | 17 10 1 2 | 136 151 | 65398 | 0.007975 | | 1 1 7 5 | 12 23 1 2 | 131 164 | 67291 | -0.009482 | | 1 1 7 5 | 27 23 1 2 | 146 164 | 67306 | -0.013338 | | 8 2 2 6 | 3 2 1 1 | 48 170 | 68084 | -0.008081 | | 8 2 2 6 | 5 8 1 1 | 50 176 | 68962 | -0.008706 | | 8 2 2 6 | 6 8 1 1 | 51 176 | 68963 | 0.008199 | | 5 2 3 6 | 10 2 1 1 | 63 170 | 68099 | -0.007643 | | 3 2 5 6 | 1 1 1 1 | 82 169 | 67972 | 0.010977 | | 3 2 5 6 | 2 1 1 1 | 83 169 | 67973 | -0.014203 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.014839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.007090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5906 % Double Excitation Contribution : 8.4094 % ||T1||/||T2|| : 3.3002 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 | | 0.833305 | | 3 1 | 1 3 | 31 | | 0.393571 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.068450 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.117743 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.126082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.191406 Printed all double excitations greater than 0.057998 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= 0.931610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515029 14.014654 2 0.931658 25.351700 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.944631793854001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5011 % Double Excitation Contribution : 4.4989 % ||T1||/||T2|| : 4.6073 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 | | 0.969356 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051570 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.074914 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.090820 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.044943 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.047608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195449 Printed all double excitations greater than 0.042421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8833 % Double Excitation Contribution : 3.1167 % ||T1||/||T2|| : 5.5754 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 | | 0.752519 | | 5 7 | 3 1 | 121 | | -0.598512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 22 2 3 | 26 76 | 10976 | 0.011116 | | 3 1 1 1 | 12 22 2 3 | 27 76 | 10977 | -0.008672 | | 7 1 5 1 | 5 8 2 3 | 100 62 | 9006 | 0.011116 | | 7 1 5 1 | 6 8 2 3 | 101 62 | 9007 | -0.008672 | | 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | 0.007640 | | 8 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.011072 | | 8 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008723 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.015009 | | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.007972 | | 3 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.009341 | | 3 5 1 5 | 4 23 2 2 | 19 162 | 23525 | -0.013335 | | 3 5 1 5 | 6 23 2 2 | 21 162 | 23527 | -0.007437 | | 3 5 1 5 | 4 23 3 2 | 34 162 | 23540 | -0.021320 | | 3 5 1 5 | 6 23 3 2 | 36 162 | 23542 | -0.010635 | | 3 5 1 5 | 4 24 2 2 | 19 163 | 23671 | 0.007668 | | 3 5 1 5 | 10 25 1 2 | 10 164 | 23808 | -0.015001 | | 3 5 1 5 | 10 25 2 2 | 25 164 | 23823 | -0.016852 | | 3 5 1 5 | 11 25 2 2 | 26 164 | 23824 | 0.010077 | | 3 5 1 5 | 4 26 3 2 | 34 165 | 23978 | 0.011080 | | 3 5 1 5 | 5 26 3 2 | 35 165 | 23979 | -0.008900 | | 3 5 1 5 | 3 27 1 2 | 3 166 | 24093 | -0.011850 | | 3 5 1 5 | 11 27 2 2 | 26 166 | 24116 | -0.013238 | | 3 5 1 5 | 13 27 2 2 | 28 166 | 24118 | -0.009011 | | 3 5 1 5 | 11 27 3 2 | 41 166 | 24131 | -0.011262 | | 3 5 1 5 | 13 27 3 2 | 43 166 | 24133 | -0.008478 | | 1 5 3 5 | 4 11 1 2 | 57 150 | 21811 | 0.011080 | | 1 5 3 5 | 5 11 1 2 | 58 150 | 21812 | -0.008900 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.023996 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.033423 | | 1 5 3 5 | 17 22 1 2 | 70 161 | 23430 | -0.009617 | | 1 5 3 5 | 24 23 1 2 | 77 162 | 23583 | -0.013493 | | 1 5 3 5 | 26 23 1 2 | 79 162 | 23585 | 0.018549 | | 1 5 3 5 | 17 24 1 2 | 70 163 | 23722 | -0.012911 | | 7 5 5 5 | 13 12 2 2 | 108 151 | 22008 | 0.007097 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.007739 | | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.021744 | | 7 5 5 5 | 11 23 2 2 | 106 162 | 23612 | 0.009463 | | 7 5 5 5 | 4 27 1 2 | 84 166 | 24174 | -0.009550 | | 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.013584 | | 8 5 6 5 | 2 27 1 2 | 112 166 | 24202 | -0.017381 | | 8 5 6 5 | 3 27 1 2 | 113 166 | 24203 | 0.011374 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.013287 | | 5 5 7 5 | 20 22 1 2 | 138 161 | 23498 | -0.010633 | | 5 5 7 5 | 24 22 1 2 | 142 161 | 23502 | -0.007370 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.033764 | | 5 5 7 5 | 3 23 1 2 | 121 162 | 23627 | 0.011703 | | 5 5 7 5 | 11 24 1 2 | 129 163 | 23781 | 0.016934 | | 5 5 7 5 | 12 24 1 2 | 130 163 | 23782 | -0.008952 | | 5 5 7 5 | 27 26 1 2 | 145 165 | 24089 | -0.010793 | | 5 5 7 5 | 28 26 1 2 | 146 165 | 24090 | -0.010530 | | 5 5 7 5 | 9 27 1 2 | 127 166 | 24217 | -0.018393 | | 5 5 7 5 | 10 27 1 2 | 128 166 | 24218 | 0.013538 | | 3 6 1 6 | 2 1 3 1 | 32 168 | 24414 | -0.008692 | | 7 6 5 6 | 13 3 1 1 | 93 170 | 24767 | 0.007352 | | 5 6 7 6 | 25 4 1 1 | 143 171 | 24963 | 0.007097 | | 4 5 1 6 | 5 16 3 1 | 21 126 | 41283 | 0.010523 | | 4 5 1 6 | 6 16 3 1 | 22 126 | 41284 | -0.007410 | | 8 5 5 6 | 2 15 1 1 | 56 125 | 41218 | 0.007082 | | 7 5 1 1 | 15 19 2 3 | 30 75 | 54196 | -0.015957 | | 7 5 1 1 | 4 19 3 3 | 34 75 | 54200 | -0.008249 | | 7 5 1 1 | 1 20 1 3 | 1 76 | 54313 | 0.011896 | | 7 5 1 1 | 10 20 2 3 | 25 76 | 54337 | 0.012506 | | 7 5 1 1 | 10 20 3 3 | 40 76 | 54352 | 0.017391 | | 7 5 1 1 | 11 20 3 3 | 41 76 | 54353 | -0.008762 | | 5 5 3 1 | 10 18 1 3 | 63 74 | 54083 | -0.007395 | | 5 5 3 1 | 12 18 1 3 | 65 74 | 54085 | 0.019971 | | 5 5 3 1 | 14 18 1 3 | 67 74 | 54087 | 0.007402 | | 5 5 3 1 | 4 19 1 3 | 57 75 | 54223 | -0.015859 | | 5 5 3 1 | 5 19 1 3 | 58 75 | 54224 | -0.013622 | | 5 5 3 1 | 6 19 1 3 | 59 75 | 54225 | -0.013050 | | 5 5 3 1 | 8 19 1 3 | 61 75 | 54227 | 0.007389 | | 5 5 3 1 | 19 19 1 3 | 72 75 | 54238 | -0.020985 | | 5 5 3 1 | 20 19 1 3 | 73 75 | 54239 | -0.016520 | | 5 5 3 1 | 21 19 1 3 | 74 75 | 54240 | -0.016373 | | 5 5 3 1 | 23 19 1 3 | 76 75 | 54242 | 0.009851 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.017383 | | 3 5 5 1 | 12 18 1 3 | 93 74 | 54113 | -0.020773 | | 3 5 5 1 | 14 18 1 3 | 95 74 | 54115 | -0.015517 | | 3 5 5 1 | 1 20 1 3 | 82 76 | 54394 | 0.012566 | | 3 5 5 1 | 13 20 2 3 | 109 76 | 54421 | 0.013913 | | 3 5 5 1 | 14 20 2 3 | 110 76 | 54422 | 0.012359 | | 3 5 5 1 | 15 20 2 3 | 111 76 | 54423 | 0.010427 | | 4 5 6 1 | 8 18 1 3 | 119 74 | 54139 | -0.013183 | | 4 5 6 1 | 5 19 1 3 | 116 75 | 54282 | 0.011900 | | 4 5 6 1 | 6 19 1 3 | 117 75 | 54283 | -0.022071 | | 4 5 6 1 | 8 19 1 3 | 119 75 | 54285 | -0.007466 | | 1 5 7 1 | 1 18 1 3 | 120 74 | 54140 | 0.007407 | | 1 5 7 1 | 15 18 1 3 | 134 74 | 54154 | -0.017728 | | 1 5 7 1 | 16 18 1 3 | 135 74 | 54155 | 0.010481 | | 1 5 7 1 | 25 19 1 3 | 144 75 | 54310 | -0.012781 | | 1 5 7 1 | 26 19 1 3 | 145 75 | 54311 | 0.015820 | | 1 5 7 1 | 5 20 1 3 | 124 76 | 54436 | 0.010992 | | 1 5 7 1 | 6 20 1 3 | 125 76 | 54437 | 0.017070 | | 1 5 7 1 | 7 20 1 3 | 126 76 | 54438 | 0.009599 | | 1 5 7 1 | 9 20 1 3 | 128 76 | 54440 | -0.009529 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.011082 | | 5 1 3 5 | 27 22 1 2 | 80 163 | 67094 | -0.012479 | | 5 1 3 5 | 19 24 1 2 | 72 165 | 67378 | 0.007954 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.024918 | | 3 1 5 5 | 14 22 1 2 | 95 163 | 67109 | -0.014582 | | 3 1 5 5 | 9 26 1 2 | 90 167 | 67688 | 0.008366 | | 3 1 5 5 | 9 26 2 2 | 105 167 | 67703 | 0.009098 | | 4 1 6 5 | 4 21 1 2 | 115 162 | 66983 | -0.010770 | | 1 1 7 5 | 19 18 1 1 | 138 132 | 62626 | -0.007943 | | 1 1 7 5 | 17 10 1 2 | 136 151 | 65398 | 0.007954 | | 1 1 7 5 | 12 23 1 2 | 131 164 | 67291 | -0.009255 | | 1 1 7 5 | 27 23 1 2 | 146 164 | 67306 | -0.013063 | | 8 2 2 6 | 3 2 1 1 | 48 170 | 68084 | -0.008073 | | 8 2 2 6 | 5 8 1 1 | 50 176 | 68962 | -0.008704 | | 8 2 2 6 | 6 8 1 1 | 51 176 | 68963 | 0.008193 | | 5 2 3 6 | 10 2 1 1 | 63 170 | 68099 | -0.007638 | | 3 2 5 6 | 1 1 1 1 | 82 169 | 67972 | 0.010967 | | 3 2 5 6 | 2 1 1 1 | 83 169 | 67973 | -0.014192 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.014528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.007062 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514325 13.995488 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514323 13.995445 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 -198.361966507915213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6622 % Double Excitation Contribution : 4.3378 % ||T1||/||T2|| : 4.6961 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 | | 0.970209 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.050698 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.072005 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.087941 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.043759 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.046541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041655 ******************************************************************************* -------------------------- 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= 1.047825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4977642209 13.5448534617 2 0.8743890211 23.7933356021 3 1.0442585657 28.4157210466 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.378525439172961 @@ 3 2 -198.001900639004958 @@ 3 3 -197.832031094373406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5473 % Double Excitation Contribution (+/-): 0.4159 % / 1.0368 % ||T1||/||T2|| : 8.2365 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 | | 0.976154 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.037806 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.042383 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.032378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0248 % Double Excitation Contribution (+/-): 0.2406 % / 0.7346 % ||T1||/||T2|| : 10.0769 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 | | 0.708185 | | 5 7 | 3 1 | 121 | | -0.654999 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 22 2 3 | 26 76 | (-) 10976 | 0.005216 | | 3 1 1 1 | 12 22 2 3 | 27 76 | (-) 10977 | -0.004884 | | 1 1 3 1 | 17 19 1 3 | 70 73 | (+) 10582 | 0.005297 | | 1 1 3 1 | 18 19 1 3 | 71 73 | (+) 10583 | -0.006789 | | 7 1 5 1 | 5 8 2 3 | 100 62 | (-) 9006 | 0.005216 | | 7 1 5 1 | 6 8 2 3 | 101 62 | (-) 9007 | -0.004884 | | 7 1 5 1 | 2 19 2 3 | 97 73 | (-) 10609 | -0.004534 | | 8 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005103 | | 8 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004753 | | 8 1 6 1 | 2 19 1 3 | 112 73 | (+) 10624 | 0.005971 | | 3 5 1 5 | 11 22 2 2 | 26 161 | (-) 23386 | -0.005093 | | 3 5 1 5 | 12 22 2 2 | 27 161 | (-) 23387 | -0.004109 | | 3 5 1 5 | 13 22 2 2 | 28 161 | (-) 23388 | 0.009558 | | 3 5 1 5 | 4 23 2 2 | 19 162 | (+) 23525 | -0.004049 | | 3 5 1 5 | 4 23 2 2 | 19 162 | (-) 23525 | 0.005303 | | 3 5 1 5 | 4 23 3 2 | 34 162 | (-) 23540 | 0.006679 | | 3 5 1 5 | 5 23 3 2 | 35 162 | (+) 23541 | 0.008192 | | 3 5 1 5 | 6 23 3 2 | 36 162 | (-) 23542 | 0.004011 | | 3 5 1 5 | 10 25 1 2 | 10 164 | (-) 23808 | 0.008078 | | 3 5 1 5 | 10 25 2 2 | 25 164 | (-) 23823 | -0.004766 | | 3 5 1 5 | 4 26 3 2 | 34 165 | (-) 23978 | 0.005204 | | 3 5 1 5 | 5 26 3 2 | 35 165 | (-) 23979 | -0.004885 | | 3 5 1 5 | 3 27 1 2 | 3 166 | (-) 24093 | 0.006049 | | 3 5 1 5 | 11 27 2 2 | 26 166 | (+) 24116 | -0.005786 | | 3 5 1 5 | 11 27 2 2 | 26 166 | (-) 24116 | 0.006793 | | 3 5 1 5 | 13 27 2 2 | 28 166 | (-) 24118 | 0.004598 | | 3 5 1 5 | 11 27 3 2 | 41 166 | (+) 24131 | -0.006894 | | 3 5 1 5 | 11 27 3 2 | 41 166 | (-) 24131 | 0.006470 | | 3 5 1 5 | 13 27 3 2 | 43 166 | (+) 24133 | -0.004724 | | 3 5 1 5 | 13 27 3 2 | 43 166 | (-) 24133 | 0.004448 | | 4 5 2 5 | 1 24 1 2 | 46 163 | (+) 23698 | -0.004365 | | 4 5 2 5 | 3 24 1 2 | 48 163 | (+) 23700 | 0.004164 | | 1 5 3 5 | 4 11 1 2 | 57 150 | (-) 21811 | 0.005204 | | 1 5 3 5 | 5 11 1 2 | 58 150 | (-) 21812 | -0.004885 | | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.016072 | | 1 5 3 5 | 2 22 1 2 | 55 161 | (-) 23415 | 0.004427 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.010319 | | 1 5 3 5 | 24 23 1 2 | 77 162 | (-) 23583 | 0.005705 | | 1 5 3 5 | 26 23 1 2 | 79 162 | (-) 23585 | -0.005365 | | 1 5 3 5 | 17 24 1 2 | 70 163 | (+) 23722 | -0.004229 | | 1 5 3 5 | 17 24 1 2 | 70 163 | (-) 23722 | 0.006635 | | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.004619 | | 7 5 5 5 | 8 21 1 2 | 88 160 | (+) 23302 | 0.004466 | | 7 5 5 5 | 8 21 1 2 | 88 160 | (-) 23302 | -0.003974 | | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.008481 | | 7 5 5 5 | 5 24 1 2 | 85 163 | (+) 23737 | -0.009178 | | 7 5 5 5 | 5 24 1 2 | 85 163 | (-) 23737 | 0.004884 | | 7 5 5 5 | 6 24 1 2 | 86 163 | (+) 23738 | -0.006674 | | 7 5 5 5 | 7 24 1 2 | 87 163 | (+) 23739 | -0.006856 | | 7 5 5 5 | 4 27 1 2 | 84 166 | (+) 24174 | -0.005222 | | 7 5 5 5 | 4 27 1 2 | 84 166 | (-) 24174 | 0.004719 | | 8 5 6 5 | 4 21 1 2 | 114 160 | (+) 23328 | 0.006286 | | 8 5 6 5 | 4 21 1 2 | 114 160 | (-) 23328 | -0.008708 | | 8 5 6 5 | 2 27 1 2 | 112 166 | (-) 24202 | 0.008955 | | 8 5 6 5 | 3 27 1 2 | 113 166 | (-) 24203 | -0.005760 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (+) 23343 | 0.005660 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.008831 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.005974 | | 5 5 7 5 | 25 22 1 2 | 143 161 | (+) 23503 | -0.004095 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.014358 | | 5 5 7 5 | 3 23 1 2 | 121 162 | (-) 23627 | -0.006787 | | 5 5 7 5 | 12 24 1 2 | 130 163 | (-) 23782 | -0.005257 | | 5 5 7 5 | 27 26 1 2 | 145 165 | (-) 24089 | 0.006367 | | 5 5 7 5 | 28 26 1 2 | 146 165 | (-) 24090 | 0.005299 | | 5 5 7 5 | 9 27 1 2 | 127 166 | (-) 24217 | 0.005053 | | 4 1 1 2 | 6 14 1 1 | 6 59 | (+) 34568 | 0.004699 | | 4 1 1 2 | 7 14 1 1 | 7 59 | (+) 34569 | -0.005050 | | 2 1 3 2 | 13 15 1 1 | 52 60 | (+) 34714 | 0.006237 | | 2 1 3 2 | 14 15 1 1 | 53 60 | (+) 34715 | -0.006556 | | 6 1 7 2 | 13 16 1 1 | 98 61 | (+) 34860 | 0.005037 | | 6 1 7 2 | 14 16 1 1 | 99 61 | (+) 34861 | -0.004691 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.010925 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (-) 41283 | -0.005672 | | 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.005141 | | 4 5 1 6 | 7 16 3 1 | 23 126 | (+) 41285 | 0.005158 | | 4 5 1 6 | 7 16 3 1 | 23 126 | (-) 41285 | 0.010456 | | 3 5 2 6 | 1 16 1 1 | 25 126 | (+) 41287 | 0.007828 | | 8 5 5 6 | 7 17 2 1 | 69 127 | (-) 41431 | -0.004410 | | 7 5 6 6 | 1 17 1 1 | 71 127 | (+) 41433 | -0.004537 | | 7 5 1 1 | 15 19 2 3 | 30 75 | (-) 54196 | 0.007772 | | 7 5 1 1 | 1 20 1 3 | 1 76 | (-) 54313 | -0.006778 | | 7 5 1 1 | 10 20 2 3 | 25 76 | (-) 54337 | -0.006794 | | 7 5 1 1 | 10 20 3 3 | 40 76 | (-) 54352 | -0.008024 | | 7 5 1 1 | 11 20 3 3 | 41 76 | (-) 54353 | 0.004218 | | 5 5 3 1 | 12 18 1 3 | 65 74 | (-) 54085 | -0.007745 | | 5 5 3 1 | 4 19 1 3 | 57 75 | (-) 54223 | 0.007667 | | 5 5 3 1 | 5 19 1 3 | 58 75 | (-) 54224 | 0.006274 | | 5 5 3 1 | 6 19 1 3 | 59 75 | (-) 54225 | 0.006151 | | 5 5 3 1 | 19 19 1 3 | 72 75 | (-) 54238 | 0.010904 | | 5 5 3 1 | 20 19 1 3 | 73 75 | (-) 54239 | 0.007432 | | 5 5 3 1 | 21 19 1 3 | 74 75 | (-) 54240 | 0.008553 | | 5 5 3 1 | 23 19 1 3 | 76 75 | (-) 54242 | -0.004452 | | 3 5 5 1 | 11 18 1 3 | 92 74 | (-) 54112 | -0.007271 | | 3 5 5 1 | 12 18 1 3 | 93 74 | (-) 54113 | 0.008920 | | 3 5 5 1 | 14 18 1 3 | 95 74 | (-) 54115 | 0.007073 | | 3 5 5 1 | 1 20 1 3 | 82 76 | (-) 54394 | -0.008676 | | 3 5 5 1 | 13 20 2 3 | 109 76 | (-) 54421 | -0.007569 | | 3 5 5 1 | 14 20 2 3 | 110 76 | (-) 54422 | -0.006756 | | 3 5 5 1 | 15 20 2 3 | 111 76 | (-) 54423 | -0.005767 | | 3 5 5 1 | 6 22 2 3 | 102 78 | (+) 54706 | 0.004550 | | 3 5 5 1 | 1 23 1 3 | 82 79 | (-) 54832 | -0.004203 | | 4 5 6 1 | 8 18 1 3 | 119 74 | (-) 54139 | 0.006353 | | 4 5 6 1 | 4 19 1 3 | 115 75 | (-) 54281 | -0.004196 | | 4 5 6 1 | 6 19 1 3 | 117 75 | (-) 54283 | 0.005488 | | 1 5 7 1 | 15 18 1 3 | 134 74 | (-) 54154 | 0.007830 | | 1 5 7 1 | 16 18 1 3 | 135 74 | (-) 54155 | -0.004646 | | 1 5 7 1 | 25 19 1 3 | 144 75 | (-) 54310 | 0.008007 | | 1 5 7 1 | 26 19 1 3 | 145 75 | (-) 54311 | -0.009628 | | 1 5 7 1 | 5 20 1 3 | 124 76 | (-) 54436 | -0.014742 | | 1 5 7 1 | 6 20 1 3 | 125 76 | (-) 54437 | -0.006686 | | 1 5 7 1 | 7 20 1 3 | 126 76 | (-) 54438 | -0.009726 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.006648 | | 5 1 3 5 | 27 22 1 2 | 80 163 | (-) 67094 | 0.005983 | | 3 1 5 5 | 9 26 1 2 | 90 167 | (-) 67688 | -0.004050 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.008662 | | 4 1 6 5 | 4 21 1 2 | 115 162 | (-) 66983 | 0.011161 | | 1 1 7 5 | 12 23 1 2 | 131 164 | (-) 67291 | 0.005173 | | 3 2 5 6 | 2 1 1 1 | 83 169 | (-) 67973 | 0.004551 | | 6 5 3 2 | 2 13 1 1 | 41 58 | (+) 78011 | 0.004909 | | 6 5 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.005157 | | 4 1 5 6 | 4 14 1 1 | 58 125 | (-) 84728 | 0.006006 | | 4 1 5 6 | 6 16 2 1 | 68 127 | (+) 84938 | 0.004584 | | 3 1 6 6 | 3 16 1 1 | 73 127 | (+) 84943 | 0.004107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.003950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1101 % Double Excitation Contribution (+/-): 0.6941 % / 2.1959 % ||T1||/||T2|| : 5.7968 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 | | 0.785976 | | 3 1 | 1 3 | 31 | | 0.387036 | | 5 7 | 3 1 | 121 | | -0.342530 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.055368 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.077113 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.049689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.033999 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= 1.044259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.497745 13.544321 2 0.874387 23.793274 3 1.044248 28.415444 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.832041281621713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5473 % Double Excitation Contribution (+/-): 0.4159 % / 1.0368 % ||T1||/||T2|| : 8.2364 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 | | 0.976155 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.037807 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.042383 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.032378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0248 % Double Excitation Contribution (+/-): 0.2406 % / 0.7345 % ||T1||/||T2|| : 10.0769 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 | | 0.708186 | | 5 7 | 3 1 | 121 | | -0.655000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 22 2 3 | 26 76 | (-) 10976 | 0.005216 | | 3 1 1 1 | 12 22 2 3 | 27 76 | (-) 10977 | -0.004884 | | 1 1 3 1 | 17 19 1 3 | 70 73 | (+) 10582 | 0.005297 | | 1 1 3 1 | 18 19 1 3 | 71 73 | (+) 10583 | -0.006790 | | 7 1 5 1 | 5 8 2 3 | 100 62 | (-) 9006 | 0.005216 | | 7 1 5 1 | 6 8 2 3 | 101 62 | (-) 9007 | -0.004884 | | 7 1 5 1 | 2 19 2 3 | 97 73 | (-) 10609 | -0.004534 | | 8 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005103 | | 8 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004753 | | 8 1 6 1 | 2 19 1 3 | 112 73 | (+) 10624 | 0.005971 | | 3 5 1 5 | 11 22 2 2 | 26 161 | (-) 23386 | -0.005093 | | 3 5 1 5 | 12 22 2 2 | 27 161 | (-) 23387 | -0.004109 | | 3 5 1 5 | 13 22 2 2 | 28 161 | (-) 23388 | 0.009558 | | 3 5 1 5 | 4 23 2 2 | 19 162 | (+) 23525 | -0.004049 | | 3 5 1 5 | 4 23 2 2 | 19 162 | (-) 23525 | 0.005303 | | 3 5 1 5 | 4 23 3 2 | 34 162 | (-) 23540 | 0.006679 | | 3 5 1 5 | 5 23 3 2 | 35 162 | (+) 23541 | 0.008192 | | 3 5 1 5 | 6 23 3 2 | 36 162 | (-) 23542 | 0.004011 | | 3 5 1 5 | 10 25 1 2 | 10 164 | (-) 23808 | 0.008078 | | 3 5 1 5 | 10 25 2 2 | 25 164 | (-) 23823 | -0.004766 | | 3 5 1 5 | 4 26 3 2 | 34 165 | (-) 23978 | 0.005204 | | 3 5 1 5 | 5 26 3 2 | 35 165 | (-) 23979 | -0.004885 | | 3 5 1 5 | 3 27 1 2 | 3 166 | (-) 24093 | 0.006049 | | 3 5 1 5 | 11 27 2 2 | 26 166 | (+) 24116 | -0.005786 | | 3 5 1 5 | 11 27 2 2 | 26 166 | (-) 24116 | 0.006793 | | 3 5 1 5 | 13 27 2 2 | 28 166 | (-) 24118 | 0.004598 | | 3 5 1 5 | 11 27 3 2 | 41 166 | (+) 24131 | -0.006894 | | 3 5 1 5 | 11 27 3 2 | 41 166 | (-) 24131 | 0.006470 | | 3 5 1 5 | 13 27 3 2 | 43 166 | (+) 24133 | -0.004724 | | 3 5 1 5 | 13 27 3 2 | 43 166 | (-) 24133 | 0.004448 | | 4 5 2 5 | 1 24 1 2 | 46 163 | (+) 23698 | -0.004365 | | 4 5 2 5 | 3 24 1 2 | 48 163 | (+) 23700 | 0.004164 | | 1 5 3 5 | 4 11 1 2 | 57 150 | (-) 21811 | 0.005204 | | 1 5 3 5 | 5 11 1 2 | 58 150 | (-) 21812 | -0.004885 | | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.016071 | | 1 5 3 5 | 2 22 1 2 | 55 161 | (-) 23415 | 0.004427 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.010318 | | 1 5 3 5 | 24 23 1 2 | 77 162 | (-) 23583 | 0.005705 | | 1 5 3 5 | 26 23 1 2 | 79 162 | (-) 23585 | -0.005365 | | 1 5 3 5 | 17 24 1 2 | 70 163 | (+) 23722 | -0.004229 | | 1 5 3 5 | 17 24 1 2 | 70 163 | (-) 23722 | 0.006635 | | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.004618 | | 7 5 5 5 | 8 21 1 2 | 88 160 | (+) 23302 | 0.004466 | | 7 5 5 5 | 8 21 1 2 | 88 160 | (-) 23302 | -0.003973 | | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.008481 | | 7 5 5 5 | 5 24 1 2 | 85 163 | (+) 23737 | -0.009178 | | 7 5 5 5 | 5 24 1 2 | 85 163 | (-) 23737 | 0.004884 | | 7 5 5 5 | 6 24 1 2 | 86 163 | (+) 23738 | -0.006674 | | 7 5 5 5 | 7 24 1 2 | 87 163 | (+) 23739 | -0.006856 | | 7 5 5 5 | 4 27 1 2 | 84 166 | (+) 24174 | -0.005222 | | 7 5 5 5 | 4 27 1 2 | 84 166 | (-) 24174 | 0.004719 | | 8 5 6 5 | 4 21 1 2 | 114 160 | (+) 23328 | 0.006285 | | 8 5 6 5 | 4 21 1 2 | 114 160 | (-) 23328 | -0.008708 | | 8 5 6 5 | 2 27 1 2 | 112 166 | (-) 24202 | 0.008955 | | 8 5 6 5 | 3 27 1 2 | 113 166 | (-) 24203 | -0.005760 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (+) 23343 | 0.005660 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.008831 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.005974 | | 5 5 7 5 | 25 22 1 2 | 143 161 | (+) 23503 | -0.004095 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.014358 | | 5 5 7 5 | 3 23 1 2 | 121 162 | (-) 23627 | -0.006787 | | 5 5 7 5 | 12 24 1 2 | 130 163 | (-) 23782 | -0.005257 | | 5 5 7 5 | 27 26 1 2 | 145 165 | (-) 24089 | 0.006367 | | 5 5 7 5 | 28 26 1 2 | 146 165 | (-) 24090 | 0.005299 | | 5 5 7 5 | 9 27 1 2 | 127 166 | (-) 24217 | 0.005053 | | 4 1 1 2 | 6 14 1 1 | 6 59 | (+) 34568 | 0.004699 | | 4 1 1 2 | 7 14 1 1 | 7 59 | (+) 34569 | -0.005050 | | 2 1 3 2 | 13 15 1 1 | 52 60 | (+) 34714 | 0.006237 | | 2 1 3 2 | 14 15 1 1 | 53 60 | (+) 34715 | -0.006556 | | 6 1 7 2 | 13 16 1 1 | 98 61 | (+) 34860 | 0.005037 | | 6 1 7 2 | 14 16 1 1 | 99 61 | (+) 34861 | -0.004691 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.010924 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (-) 41283 | -0.005672 | | 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.005141 | | 4 5 1 6 | 7 16 3 1 | 23 126 | (+) 41285 | 0.005158 | | 4 5 1 6 | 7 16 3 1 | 23 126 | (-) 41285 | 0.010456 | | 3 5 2 6 | 1 16 1 1 | 25 126 | (+) 41287 | 0.007828 | | 8 5 5 6 | 7 17 2 1 | 69 127 | (-) 41431 | -0.004410 | | 7 5 6 6 | 1 17 1 1 | 71 127 | (+) 41433 | -0.004537 | | 7 5 1 1 | 15 19 2 3 | 30 75 | (-) 54196 | 0.007772 | | 7 5 1 1 | 1 20 1 3 | 1 76 | (-) 54313 | -0.006778 | | 7 5 1 1 | 10 20 2 3 | 25 76 | (-) 54337 | -0.006794 | | 7 5 1 1 | 10 20 3 3 | 40 76 | (-) 54352 | -0.008024 | | 7 5 1 1 | 11 20 3 3 | 41 76 | (-) 54353 | 0.004218 | | 5 5 3 1 | 12 18 1 3 | 65 74 | (-) 54085 | -0.007745 | | 5 5 3 1 | 4 19 1 3 | 57 75 | (-) 54223 | 0.007667 | | 5 5 3 1 | 5 19 1 3 | 58 75 | (-) 54224 | 0.006274 | | 5 5 3 1 | 6 19 1 3 | 59 75 | (-) 54225 | 0.006151 | | 5 5 3 1 | 19 19 1 3 | 72 75 | (-) 54238 | 0.010904 | | 5 5 3 1 | 20 19 1 3 | 73 75 | (-) 54239 | 0.007432 | | 5 5 3 1 | 21 19 1 3 | 74 75 | (-) 54240 | 0.008553 | | 5 5 3 1 | 23 19 1 3 | 76 75 | (-) 54242 | -0.004452 | | 3 5 5 1 | 11 18 1 3 | 92 74 | (-) 54112 | -0.007271 | | 3 5 5 1 | 12 18 1 3 | 93 74 | (-) 54113 | 0.008920 | | 3 5 5 1 | 14 18 1 3 | 95 74 | (-) 54115 | 0.007073 | | 3 5 5 1 | 1 20 1 3 | 82 76 | (-) 54394 | -0.008676 | | 3 5 5 1 | 13 20 2 3 | 109 76 | (-) 54421 | -0.007569 | | 3 5 5 1 | 14 20 2 3 | 110 76 | (-) 54422 | -0.006756 | | 3 5 5 1 | 15 20 2 3 | 111 76 | (-) 54423 | -0.005767 | | 3 5 5 1 | 6 22 2 3 | 102 78 | (+) 54706 | 0.004550 | | 3 5 5 1 | 1 23 1 3 | 82 79 | (-) 54832 | -0.004203 | | 4 5 6 1 | 8 18 1 3 | 119 74 | (-) 54139 | 0.006353 | | 4 5 6 1 | 4 19 1 3 | 115 75 | (-) 54281 | -0.004196 | | 4 5 6 1 | 6 19 1 3 | 117 75 | (-) 54283 | 0.005488 | | 1 5 7 1 | 15 18 1 3 | 134 74 | (-) 54154 | 0.007830 | | 1 5 7 1 | 16 18 1 3 | 135 74 | (-) 54155 | -0.004646 | | 1 5 7 1 | 25 19 1 3 | 144 75 | (-) 54310 | 0.008007 | | 1 5 7 1 | 26 19 1 3 | 145 75 | (-) 54311 | -0.009628 | | 1 5 7 1 | 5 20 1 3 | 124 76 | (-) 54436 | -0.014742 | | 1 5 7 1 | 6 20 1 3 | 125 76 | (-) 54437 | -0.006686 | | 1 5 7 1 | 7 20 1 3 | 126 76 | (-) 54438 | -0.009726 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.006648 | | 5 1 3 5 | 27 22 1 2 | 80 163 | (-) 67094 | 0.005983 | | 3 1 5 5 | 9 26 1 2 | 90 167 | (-) 67688 | -0.004050 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.008662 | | 4 1 6 5 | 4 21 1 2 | 115 162 | (-) 66983 | 0.011161 | | 1 1 7 5 | 12 23 1 2 | 131 164 | (-) 67291 | 0.005173 | | 3 2 5 6 | 2 1 1 1 | 83 169 | (-) 67973 | 0.004551 | | 6 5 3 2 | 2 13 1 1 | 41 58 | (+) 78011 | 0.004909 | | 6 5 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.005157 | | 4 1 5 6 | 4 14 1 1 | 58 125 | (-) 84728 | 0.006006 | | 4 1 5 6 | 6 16 2 1 | 68 127 | (+) 84938 | 0.004584 | | 3 1 6 6 | 3 16 1 1 | 73 127 | (+) 84943 | 0.004107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.003950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1101 % Double Excitation Contribution (+/-): 0.6940 % / 2.1959 % ||T1||/||T2|| : 5.7968 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 | | 0.785976 | | 3 1 | 1 3 | 31 | | 0.387036 | | 5 7 | 3 1 | 121 | | -0.342535 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.055368 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.077113 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.049689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.033999 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= 0.874387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.497369 13.534111 2 0.874449 23.794972 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.001840515694226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5744 % Double Excitation Contribution (+/-): 0.4076 % / 1.0180 % ||T1||/||T2|| : 8.3153 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 | | 0.976323 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.037097 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.041679 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.031671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0334 % Double Excitation Contribution (+/-): 0.2384 % / 0.7282 % ||T1||/||T2|| : 10.1220 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 | | 0.708517 | | 5 7 | 3 1 | 121 | | -0.654745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 22 2 3 | 26 76 | (-) 10976 | 0.005207 | | 3 1 1 1 | 12 22 2 3 | 27 76 | (-) 10977 | -0.004875 | | 1 1 3 1 | 17 19 1 3 | 70 73 | (+) 10582 | 0.005275 | | 1 1 3 1 | 18 19 1 3 | 71 73 | (+) 10583 | -0.006771 | | 7 1 5 1 | 5 8 2 3 | 100 62 | (-) 9006 | 0.005207 | | 7 1 5 1 | 6 8 2 3 | 101 62 | (-) 9007 | -0.004875 | | 7 1 5 1 | 2 19 2 3 | 97 73 | (-) 10609 | -0.004494 | | 8 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005097 | | 8 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004747 | | 8 1 6 1 | 2 19 1 3 | 112 73 | (+) 10624 | 0.005908 | | 3 5 1 5 | 11 22 2 2 | 26 161 | (-) 23386 | -0.005021 | | 3 5 1 5 | 12 22 2 2 | 27 161 | (-) 23387 | -0.004103 | | 3 5 1 5 | 13 22 2 2 | 28 161 | (-) 23388 | 0.009520 | | 3 5 1 5 | 4 23 2 2 | 19 162 | (+) 23525 | -0.004011 | | 3 5 1 5 | 4 23 2 2 | 19 162 | (-) 23525 | 0.005263 | | 3 5 1 5 | 4 23 3 2 | 34 162 | (-) 23540 | 0.006636 | | 3 5 1 5 | 5 23 3 2 | 35 162 | (+) 23541 | 0.008178 | | 3 5 1 5 | 6 23 3 2 | 36 162 | (-) 23542 | 0.004010 | | 3 5 1 5 | 10 25 1 2 | 10 164 | (-) 23808 | 0.008016 | | 3 5 1 5 | 10 25 2 2 | 25 164 | (-) 23823 | -0.004743 | | 3 5 1 5 | 4 26 3 2 | 34 165 | (-) 23978 | 0.005196 | | 3 5 1 5 | 5 26 3 2 | 35 165 | (-) 23979 | -0.004877 | | 3 5 1 5 | 3 27 1 2 | 3 166 | (-) 24093 | 0.006043 | | 3 5 1 5 | 11 27 2 2 | 26 166 | (+) 24116 | -0.005770 | | 3 5 1 5 | 11 27 2 2 | 26 166 | (-) 24116 | 0.006775 | | 3 5 1 5 | 13 27 2 2 | 28 166 | (-) 24118 | 0.004594 | | 3 5 1 5 | 11 27 3 2 | 41 166 | (+) 24131 | -0.006877 | | 3 5 1 5 | 11 27 3 2 | 41 166 | (-) 24131 | 0.006457 | | 3 5 1 5 | 13 27 3 2 | 43 166 | (+) 24133 | -0.004717 | | 3 5 1 5 | 13 27 3 2 | 43 166 | (-) 24133 | 0.004445 | | 4 5 2 5 | 1 24 1 2 | 46 163 | (+) 23698 | -0.004355 | | 4 5 2 5 | 3 24 1 2 | 48 163 | (+) 23700 | 0.004161 | | 1 5 3 5 | 4 11 1 2 | 57 150 | (-) 21811 | 0.005196 | | 1 5 3 5 | 5 11 1 2 | 58 150 | (-) 21812 | -0.004877 | | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.015647 | | 1 5 3 5 | 2 22 1 2 | 55 161 | (-) 23415 | 0.004404 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.010020 | | 1 5 3 5 | 24 23 1 2 | 77 162 | (-) 23583 | 0.005677 | | 1 5 3 5 | 26 23 1 2 | 79 162 | (-) 23585 | -0.005364 | | 1 5 3 5 | 17 24 1 2 | 70 163 | (+) 23722 | -0.004219 | | 1 5 3 5 | 17 24 1 2 | 70 163 | (-) 23722 | 0.006614 | | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.004514 | | 7 5 5 5 | 8 21 1 2 | 88 160 | (+) 23302 | 0.004395 | | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.008401 | | 7 5 5 5 | 5 24 1 2 | 85 163 | (+) 23737 | -0.009151 | | 7 5 5 5 | 5 24 1 2 | 85 163 | (-) 23737 | 0.004874 | | 7 5 5 5 | 6 24 1 2 | 86 163 | (+) 23738 | -0.006662 | | 7 5 5 5 | 7 24 1 2 | 87 163 | (+) 23739 | -0.006851 | | 7 5 5 5 | 4 27 1 2 | 84 166 | (+) 24174 | -0.005208 | | 7 5 5 5 | 4 27 1 2 | 84 166 | (-) 24174 | 0.004707 | | 8 5 6 5 | 4 21 1 2 | 114 160 | (+) 23328 | 0.006178 | | 8 5 6 5 | 4 21 1 2 | 114 160 | (-) 23328 | -0.008581 | | 8 5 6 5 | 2 27 1 2 | 112 166 | (-) 24202 | 0.008931 | | 8 5 6 5 | 3 27 1 2 | 113 166 | (-) 24203 | -0.005753 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (+) 23343 | 0.005587 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.008708 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.005915 | | 5 5 7 5 | 25 22 1 2 | 143 161 | (+) 23503 | -0.004092 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.014240 | | 5 5 7 5 | 3 23 1 2 | 121 162 | (-) 23627 | -0.006778 | | 5 5 7 5 | 12 24 1 2 | 130 163 | (-) 23782 | -0.005241 | | 5 5 7 5 | 27 26 1 2 | 145 165 | (-) 24089 | 0.006352 | | 5 5 7 5 | 28 26 1 2 | 146 165 | (-) 24090 | 0.005284 | | 5 5 7 5 | 9 27 1 2 | 127 166 | (-) 24217 | 0.005042 | | 4 1 1 2 | 6 14 1 1 | 6 59 | (+) 34568 | 0.004668 | | 4 1 1 2 | 7 14 1 1 | 7 59 | (+) 34569 | -0.005034 | | 2 1 3 2 | 13 15 1 1 | 52 60 | (+) 34714 | 0.006223 | | 2 1 3 2 | 14 15 1 1 | 53 60 | (+) 34715 | -0.006542 | | 6 1 7 2 | 13 16 1 1 | 98 61 | (+) 34860 | 0.005030 | | 6 1 7 2 | 14 16 1 1 | 99 61 | (+) 34861 | -0.004684 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.010560 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (-) 41283 | -0.005558 | | 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.005066 | | 4 5 1 6 | 7 16 3 1 | 23 126 | (+) 41285 | 0.005116 | | 4 5 1 6 | 7 16 3 1 | 23 126 | (-) 41285 | 0.010379 | | 3 5 2 6 | 1 16 1 1 | 25 126 | (+) 41287 | 0.007804 | | 8 5 5 6 | 7 17 2 1 | 69 127 | (-) 41431 | -0.004401 | | 7 5 6 6 | 1 17 1 1 | 71 127 | (+) 41433 | -0.004531 | | 7 5 1 1 | 15 19 2 3 | 30 75 | (-) 54196 | 0.007753 | | 7 5 1 1 | 1 20 1 3 | 1 76 | (-) 54313 | -0.006768 | | 7 5 1 1 | 10 20 2 3 | 25 76 | (-) 54337 | -0.006780 | | 7 5 1 1 | 10 20 3 3 | 40 76 | (-) 54352 | -0.008007 | | 7 5 1 1 | 11 20 3 3 | 41 76 | (-) 54353 | 0.004214 | | 5 5 3 1 | 12 18 1 3 | 65 74 | (-) 54085 | -0.007742 | | 5 5 3 1 | 4 19 1 3 | 57 75 | (-) 54223 | 0.007630 | | 5 5 3 1 | 5 19 1 3 | 58 75 | (-) 54224 | 0.006259 | | 5 5 3 1 | 6 19 1 3 | 59 75 | (-) 54225 | 0.006145 | | 5 5 3 1 | 19 19 1 3 | 72 75 | (-) 54238 | 0.010857 | | 5 5 3 1 | 20 19 1 3 | 73 75 | (-) 54239 | 0.007418 | | 5 5 3 1 | 21 19 1 3 | 74 75 | (-) 54240 | 0.008545 | | 5 5 3 1 | 23 19 1 3 | 76 75 | (-) 54242 | -0.004452 | | 3 5 5 1 | 11 18 1 3 | 92 74 | (-) 54112 | -0.007256 | | 3 5 5 1 | 12 18 1 3 | 93 74 | (-) 54113 | 0.008906 | | 3 5 5 1 | 14 18 1 3 | 95 74 | (-) 54115 | 0.007070 | | 3 5 5 1 | 1 20 1 3 | 82 76 | (-) 54394 | -0.008662 | | 3 5 5 1 | 13 20 2 3 | 109 76 | (-) 54421 | -0.007548 | | 3 5 5 1 | 14 20 2 3 | 110 76 | (-) 54422 | -0.006742 | | 3 5 5 1 | 15 20 2 3 | 111 76 | (-) 54423 | -0.005760 | | 3 5 5 1 | 6 22 2 3 | 102 78 | (+) 54706 | 0.004550 | | 3 5 5 1 | 1 23 1 3 | 82 79 | (-) 54832 | -0.004195 | | 4 5 6 1 | 8 18 1 3 | 119 74 | (-) 54139 | 0.006336 | | 4 5 6 1 | 4 19 1 3 | 115 75 | (-) 54281 | -0.004190 | | 4 5 6 1 | 6 19 1 3 | 117 75 | (-) 54283 | 0.005486 | | 1 5 7 1 | 15 18 1 3 | 134 74 | (-) 54154 | 0.007814 | | 1 5 7 1 | 16 18 1 3 | 135 74 | (-) 54155 | -0.004645 | | 1 5 7 1 | 25 19 1 3 | 144 75 | (-) 54310 | 0.007991 | | 1 5 7 1 | 26 19 1 3 | 145 75 | (-) 54311 | -0.009607 | | 1 5 7 1 | 5 20 1 3 | 124 76 | (-) 54436 | -0.014691 | | 1 5 7 1 | 6 20 1 3 | 125 76 | (-) 54437 | -0.006673 | | 1 5 7 1 | 7 20 1 3 | 126 76 | (-) 54438 | -0.009712 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.006497 | | 5 1 3 5 | 27 22 1 2 | 80 163 | (-) 67094 | 0.005948 | | 3 1 5 5 | 9 26 1 2 | 90 167 | (-) 67688 | -0.004041 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.008612 | | 4 1 6 5 | 4 21 1 2 | 115 162 | (-) 66983 | 0.011102 | | 1 1 7 5 | 12 23 1 2 | 131 164 | (-) 67291 | 0.005034 | | 3 2 5 6 | 2 1 1 1 | 83 169 | (-) 67973 | 0.004547 | | 6 5 3 2 | 2 13 1 1 | 41 58 | (+) 78011 | 0.004893 | | 6 5 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.005145 | | 4 1 5 6 | 4 14 1 1 | 58 125 | (-) 84728 | 0.005979 | | 4 1 5 6 | 6 16 2 1 | 68 127 | (+) 84938 | 0.004554 | | 3 1 6 6 | 3 16 1 1 | 73 127 | (+) 84943 | 0.004101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.003933 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.497369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496689 13.515583 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496686 13.515513 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.379603694759794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6214 % Double Excitation Contribution (+/-): 0.3934 % / 0.9851 % ||T1||/||T2|| : 8.4580 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 | | 0.976624 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.035863 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.040444 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.030456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023483 ******************************************************************************* -------------------------- 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= 1.146740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7757151535 21.1082830786 2 0.7760350448 21.1169877653 3 1.1271013389 30.6699875776 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.100574506630920 @@ 4 2 -198.100254615271751 @@ 4 3 -197.749188321159437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7252 % Double Excitation Contribution : 4.2748 % ||T1||/||T2|| : 4.7321 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 | | 0.688230 | | 7 6 | 1 1 | 71 | | 0.688230 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.062055 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.056935 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.056935 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.062055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195678 Printed all double excitations greater than 0.041351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0564 % Double Excitation Contribution : 3.9436 % ||T1||/||T2|| : 4.9353 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 | | -0.688866 | | 7 6 | 1 1 | 71 | | 0.688866 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.054758 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.054758 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.054758 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.054758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.039717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4379 % Double Excitation Contribution : 70.5621 % ||T1||/||T2|| : 0.6459 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 | | 0.382009 | | 3 2 | 1 1 | 25 | | 0.382009 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.709650 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.230924 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.230924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.108513 Printed all double excitations greater than 0.168002 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= 1.127101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775690 21.107587 2 0.776006 21.116203 3 1.128059 30.696047 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= 1.128059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775691 21.107639 2 0.776008 21.116260 3 1.128013 30.694801 Converged root to diff. 0.000046 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.748276456437651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7316 % Double Excitation Contribution : 4.2684 % ||T1||/||T2|| : 4.7358 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 | | 0.688254 | | 7 6 | 1 1 | 71 | | 0.688254 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.061985 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.056866 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.056866 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.061985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195685 Printed all double excitations greater than 0.041320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0624 % Double Excitation Contribution : 3.9376 % ||T1||/||T2|| : 4.9392 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 | | -0.688889 | | 7 6 | 1 1 | 71 | | 0.688889 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.054689 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.054689 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.054689 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.054689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196023 Printed all double excitations greater than 0.039687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8987 % Double Excitation Contribution : 68.1013 % ||T1||/||T2|| : 0.6844 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 | | 0.397639 | | 3 2 | 1 1 | 25 | | 0.397639 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.693854 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.228926 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.228926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.112958 Printed all double excitations greater than 0.165047 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= 0.776008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775226 21.094977 2 0.775484 21.102000 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= 0.775484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775225 21.094954 2 0.775483 21.101975 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.100806325774670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8389 % Double Excitation Contribution : 4.1611 % ||T1||/||T2|| : 4.7992 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 | | 0.688643 | | 7 6 | 1 1 | 71 | | 0.688643 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.060673 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.055559 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.055559 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.060673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1618 % Double Excitation Contribution : 3.8382 % ||T1||/||T2|| : 5.0054 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 | | -0.689249 | | 7 6 | 1 1 | 71 | | 0.689249 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.053362 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.053362 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.053362 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.053362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196124 Printed all double excitations greater than 0.039183 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.775225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775225 21.094943 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.101064750144957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8389 % Double Excitation Contribution : 4.1611 % ||T1||/||T2|| : 4.7992 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 | | 0.688643 | | 7 6 | 1 1 | 71 | | 0.688643 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.060673 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.055559 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.055559 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.060673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040798 ******************************************************************************* -------------------------- 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= 1.139858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7620306794 20.7359095961 2 0.7760803702 21.1182211311 3 1.0864232182 29.5630796059 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.114258980733979 @@ 4 2 -198.100209289912499 @@ 4 3 -197.789866441873386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7899 % Double Excitation Contribution (+/-): 0.3020 % / 0.9082 % ||T1||/||T2|| : 9.0353 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 | | 0.696524 | | 7 6 | 1 1 | 71 | | 0.696524 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.026192 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022458 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022458 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6643 % Double Excitation Contribution (+/-): 0.3146 % / 1.0211 % ||T1||/||T2|| : 8.5946 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 | | -0.698241 | | 7 6 | 1 1 | 71 | | 0.698241 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.030067 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.023589 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.023589 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.030067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6464 % Double Excitation Contribution (+/-): 0.1344 % / 97.2192 % ||T1||/||T2|| : 0.1649 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 | | -0.114610 | | 3 2 | 1 1 | 25 | | 0.114610 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.879200 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.226042 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.226042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.032535 Printed all double excitations greater than 0.197336 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= 1.086423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761932 20.733223 2 0.775992 21.115814 3 1.090550 29.675382 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= 1.090550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761947 20.733636 2 0.776007 21.116229 3 1.090237 29.666852 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= 1.090237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761946 20.733604 2 0.776006 21.116197 3 1.090260 29.667484 Converged root to diff. -0.000023 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.786029667711830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7948 % Double Excitation Contribution (+/-): 0.3009 % / 0.9043 % ||T1||/||T2|| : 9.0541 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 | | 0.696543 | | 7 6 | 1 1 | 71 | | 0.696543 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.026082 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022353 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022353 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6700 % Double Excitation Contribution (+/-): 0.3134 % / 1.0166 % ||T1||/||T2|| : 8.6131 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 | | -0.698261 | | 7 6 | 1 1 | 71 | | 0.698261 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.029957 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.023484 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.023484 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.029957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9959 % Double Excitation Contribution (+/-): 0.1357 % / 96.8684 % ||T1||/||T2|| : 0.1757 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 | | -0.121991 | | 3 2 | 1 1 | 25 | | 0.121991 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.877453 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.226423 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.226423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.034617 Printed all double excitations greater than 0.196981 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= 0.776006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761444 20.719938 2 0.775557 21.103967 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= 0.775557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761442 20.719901 2 0.775555 21.103929 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.100734512599871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8205 % Double Excitation Contribution (+/-): 0.2956 % / 0.8839 % ||T1||/||T2|| : 9.1533 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 | | 0.696639 | | 7 6 | 1 1 | 71 | | 0.696639 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.025504 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.021802 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.021802 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.025504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6993 % Double Excitation Contribution (+/-): 0.3077 % / 0.9930 % ||T1||/||T2|| : 8.7110 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 | | -0.698367 | | 7 6 | 1 1 | 71 | | 0.698367 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.029361 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022928 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.022928 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.029361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022810 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761428 20.719511 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.114861616528628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8216 % Double Excitation Contribution (+/-): 0.2953 % / 0.8831 % ||T1||/||T2|| : 9.1575 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 | | 0.696642 | | 7 6 | 1 1 | 71 | | 0.696642 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.025485 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.021784 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.021784 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.025485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021711 ******************************************************************************* -------------------------- 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= 1.009842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5795711999 15.7709345969 2 0.6056689410 16.4810902581 3 1.0100030265 27.4835804075 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.296718460224298 @@ 5 2 -198.270620719084064 @@ 5 3 -197.866286633597923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9369 % Double Excitation Contribution : 4.0631 % ||T1||/||T2|| : 4.8592 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 | | 0.690536 | | 3 7 | 1 1 | 184 | | -0.690536 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.044086 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.053672 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.062348 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.053672 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.044086 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.062348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195895 Printed all double excitations greater than 0.040314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5764 % Double Excitation Contribution : 4.4236 % ||T1||/||T2|| : 4.6482 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 | | 0.689187 | | 3 7 | 1 1 | 184 | | 0.689187 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.047517 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.053837 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.061879 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.053837 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.047517 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.061879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0313 % Double Excitation Contribution : 4.9687 % ||T1||/||T2|| : 4.3733 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 | | 0.956724 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.068347 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.068347 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.066167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194968 Printed all double excitations greater than 0.044581 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= 1.010003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579572 15.770946 2 0.605669 16.481103 3 1.010003 27.483591 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.866286234664244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9369 % Double Excitation Contribution : 4.0631 % ||T1||/||T2|| : 4.8592 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 | | 0.690536 | | 3 7 | 1 1 | 184 | | -0.690536 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.044086 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.053672 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.062348 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.053672 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.044086 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.062348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195895 Printed all double excitations greater than 0.040314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5764 % Double Excitation Contribution : 4.4236 % ||T1||/||T2|| : 4.6482 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 | | 0.689187 | | 3 7 | 1 1 | 184 | | 0.689187 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.047517 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.053837 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.061879 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.053837 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.047517 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.061879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0313 % Double Excitation Contribution : 4.9687 % ||T1||/||T2|| : 4.3733 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 | | 0.956724 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.068347 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.068347 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.066167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194968 Printed all double excitations greater than 0.044581 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= 0.605669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578929 15.753454 2 0.604917 16.460638 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= 0.604917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578927 15.753414 2 0.604916 16.460592 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 -198.271374015812995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0564 % Double Excitation Contribution : 3.9436 % ||T1||/||T2|| : 4.9353 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 | | 0.690971 | | 3 7 | 1 1 | 184 | | -0.690971 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.042453 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.052760 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.060817 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.052760 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.042453 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.060817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.039717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7214 % Double Excitation Contribution : 4.2786 % ||T1||/||T2|| : 4.7299 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 | | 0.689712 | | 3 7 | 1 1 | 184 | | 0.689712 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.045825 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.052818 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.060194 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.052818 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.045825 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.060194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.041370 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578897 15.752582 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.297392901961189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0629 % Double Excitation Contribution : 3.9371 % ||T1||/||T2|| : 4.9396 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 | | 0.690995 | | 3 7 | 1 1 | 184 | | -0.690995 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.042381 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.052706 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.060743 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.052706 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.042381 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.060743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196023 Printed all double excitations greater than 0.039684 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.988030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5505544647 14.9813490673 2 0.5700103349 15.5107702254 3 0.9889616756 26.9110161236 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.325735195407361 @@ 5 2 -198.306279325248340 @@ 5 3 -197.887327984504992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8345 % Double Excitation Contribution (+/-): 0.3824 % / 0.7831 % ||T1||/||T2|| : 9.2085 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 | | 0.696404 | | 3 7 | 1 1 | 184 | | 0.696404 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.021783 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.026626 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.021783 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7246 % Double Excitation Contribution (+/-): 0.3373 % / 0.9381 % ||T1||/||T2|| : 8.7982 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 | | -0.699505 | | 3 7 | 1 1 | 184 | | 0.699505 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.024642 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.027095 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.024642 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.027095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4648 % Double Excitation Contribution (+/-): 0.4839 % / 1.0513 % ||T1||/||T2|| : 8.0086 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 | | 0.963049 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.029461 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.034293 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.029461 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.034293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024781 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= 0.988962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.550558 14.981455 2 0.570014 15.510878 3 0.988966 26.911124 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.887324032643903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8345 % Double Excitation Contribution (+/-): 0.3824 % / 0.7831 % ||T1||/||T2|| : 9.2085 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 | | 0.696404 | | 3 7 | 1 1 | 184 | | 0.696404 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.021783 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.026626 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.021783 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7246 % Double Excitation Contribution (+/-): 0.3373 % / 0.9381 % ||T1||/||T2|| : 8.7982 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 | | -0.699505 | | 3 7 | 1 1 | 184 | | 0.699505 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.024642 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.027095 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.024642 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.027095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4648 % Double Excitation Contribution (+/-): 0.4839 % / 1.0513 % ||T1||/||T2|| : 8.0086 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 | | 0.963049 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.029461 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.034293 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.029461 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.034293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024781 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= 0.570014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549757 14.959651 2 0.569281 15.490924 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= 0.569281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549755 14.959587 2 0.569279 15.490859 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.307011031320258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8714 % Double Excitation Contribution (+/-): 0.3695 % / 0.7591 % ||T1||/||T2|| : 9.3598 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 | | 0.696535 | | 3 7 | 1 1 | 184 | | 0.696535 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.025824 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.025824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7653 % Double Excitation Contribution (+/-): 0.3263 % / 0.9084 % ||T1||/||T2|| : 8.9437 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 | | -0.699653 | | 3 7 | 1 1 | 184 | | 0.699653 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.023861 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.026263 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.023861 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022224 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549731 14.958949 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.326558394017979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8729 % Double Excitation Contribution (+/-): 0.3690 % / 0.7581 % ||T1||/||T2|| : 9.3660 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 | | 0.696540 | | 3 7 | 1 1 | 184 | | 0.696540 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.025796 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.025796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021233 ******************************************************************************* -------------------------- 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= 1.087099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5110404460 13.9061179232 2 0.6746857423 18.3591329560 3 1.0799484603 29.3868924794 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.365249214094916 @@ 6 2 -198.201603917755136 @@ 6 3 -197.796341199831431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7803 % Double Excitation Contribution : 4.2197 % ||T1||/||T2|| : 4.7643 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 | | 0.960230 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.046950 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.064632 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.045873 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.082489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195735 Printed all double excitations greater than 0.041084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5114 % Double Excitation Contribution : 4.4886 % ||T1||/||T2|| : 4.6129 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 | | 0.957011 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.086327 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.044020 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.070956 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.046792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7142 % Double Excitation Contribution : 11.2858 % ||T1||/||T2|| : 2.8037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.927202 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.181918 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.134721 | | 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.085179 | | 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.073139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.188376 Printed all double excitations greater than 0.067189 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= 1.079948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511028 13.905790 2 0.674673 18.358799 3 1.079982 29.387792 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.796308159962734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7828 % Double Excitation Contribution : 4.2172 % ||T1||/||T2|| : 4.7658 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 | | 0.960243 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.046930 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.064589 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.045854 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.082446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195737 Printed all double excitations greater than 0.041071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5144 % Double Excitation Contribution : 4.4856 % ||T1||/||T2|| : 4.6145 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 | | 0.957025 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.086283 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.043999 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.070914 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.046772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7481 % Double Excitation Contribution : 11.2519 % ||T1||/||T2|| : 2.8084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.927381 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.181434 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.134252 | | 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.085133 | | 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.073090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.188412 Printed all double excitations greater than 0.067088 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= 0.674673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510380 13.888151 2 0.674016 18.340906 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= 0.674016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510379 13.888116 2 0.674015 18.340868 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.202275142781303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9129 % Double Excitation Contribution : 4.0871 % ||T1||/||T2|| : 4.8443 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 | | 0.960858 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.045856 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.062186 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.044963 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.080006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6658 % Double Excitation Contribution : 4.3342 % ||T1||/||T2|| : 4.6981 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 | | 0.957733 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.083783 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.042925 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.068388 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.045802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.195618 Printed all double excitations greater than 0.041637 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510176 13.882604 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510176 13.882594 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 -198.366113685791220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9557 % Double Excitation Contribution : 4.0443 % ||T1||/||T2|| : 4.8710 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 | | 0.961072 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.045497 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.061411 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.044662 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.079209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040221 ******************************************************************************* -------------------------- 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= 1.074294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4974342707 13.5358750595 2 0.6718712068 18.2825455486 3 1.0676146257 29.0512717691 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.378855389393323 @@ 6 2 -198.204418453274002 @@ 6 3 -197.808675034364683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7032 % Double Excitation Contribution (+/-): 0.3591 % / 0.9377 % ||T1||/||T2|| : 8.7244 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 | | 0.977181 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.026603 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.033082 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.024480 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.037264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5498 % Double Excitation Contribution (+/-): 0.3951 % / 1.0551 % ||T1||/||T2|| : 8.2434 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 | | 0.975910 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.041062 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.030638 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.036189 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.024540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.024085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1748 % Double Excitation Contribution (+/-): 0.9002 % / 2.9249 % ||T1||/||T2|| : 5.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.955935 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.091556 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.071696 | | 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.044315 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.054189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196138 Printed all double excitations greater than 0.039116 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= 1.067615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.497405 13.535074 2 0.671840 18.281684 3 1.067643 29.052037 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.808646920062415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7033 % Double Excitation Contribution (+/-): 0.3591 % / 0.9377 % ||T1||/||T2|| : 8.7245 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 | | 0.977182 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.026602 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.033082 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.024479 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.037263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5498 % Double Excitation Contribution (+/-): 0.3951 % / 1.0551 % ||T1||/||T2|| : 8.2435 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 | | 0.975910 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.041063 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.030638 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.036189 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.024539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1865 % Double Excitation Contribution (+/-): 0.8973 % / 2.9162 % ||T1||/||T2|| : 5.0222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.955994 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.091317 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.071473 | | 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.044287 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.053965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196149 Printed all double excitations greater than 0.039056 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= 0.671840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496694 13.515733 2 0.671148 18.262880 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= 0.671148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496692 13.515669 2 0.671146 18.262809 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 -198.205143754569832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7446 % Double Excitation Contribution (+/-): 0.3476 % / 0.9079 % ||T1||/||T2|| : 8.8687 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 | | 0.977372 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.025482 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.031920 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.023959 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.036088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.022409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6012 % Double Excitation Contribution (+/-): 0.3803 % / 1.0185 % ||T1||/||T2|| : 8.3957 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 | | 0.976129 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.039803 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.029404 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.034940 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.024034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023654 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496446 13.508971 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496445 13.508950 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 -198.379844848985755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7592 % Double Excitation Contribution (+/-): 0.3435 % / 0.8973 % ||T1||/||T2|| : 8.9215 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 | | 0.977442 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.025092 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.031511 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.023775 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.035674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022278 ******************************************************************************* -------------------------- 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= 1.087099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5110404460 13.9061179232 2 0.6746857423 18.3591329560 3 1.0799484603 29.3868924794 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.365249214094945 @@ 7 2 -198.201603917755165 @@ 7 3 -197.796341199831431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7803 % Double Excitation Contribution : 4.2197 % ||T1||/||T2|| : 4.7643 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 | | 0.960230 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.045873 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.064632 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.046950 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.082489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195735 Printed all double excitations greater than 0.041084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5114 % Double Excitation Contribution : 4.4886 % ||T1||/||T2|| : 4.6129 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 | | 0.957011 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.044020 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.070956 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.086327 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.046792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7142 % Double Excitation Contribution : 11.2858 % ||T1||/||T2|| : 2.8037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.927202 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.134721 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.181918 | | 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.073139 | | 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.085179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.188376 Printed all double excitations greater than 0.067189 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= 1.079948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511028 13.905790 2 0.674673 18.358799 3 1.079982 29.387792 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.796308159962706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7828 % Double Excitation Contribution : 4.2172 % ||T1||/||T2|| : 4.7658 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 | | 0.960243 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.045854 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.064589 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.046930 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.082446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195737 Printed all double excitations greater than 0.041071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5144 % Double Excitation Contribution : 4.4856 % ||T1||/||T2|| : 4.6145 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 | | 0.957025 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.043999 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.070914 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.086283 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.046772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7481 % Double Excitation Contribution : 11.2519 % ||T1||/||T2|| : 2.8084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.927381 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.134252 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.181434 | | 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.073090 | | 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.085133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.188412 Printed all double excitations greater than 0.067088 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= 0.674673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510380 13.888151 2 0.674016 18.340906 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= 0.674016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510379 13.888116 2 0.674015 18.340868 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.202275142781303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9129 % Double Excitation Contribution : 4.0871 % ||T1||/||T2|| : 4.8443 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 | | 0.960858 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.044963 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.062186 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.045856 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.080006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6658 % Double Excitation Contribution : 4.3342 % ||T1||/||T2|| : 4.6981 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 | | 0.957733 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.042925 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.068388 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.083783 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.045802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.195618 Printed all double excitations greater than 0.041637 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510176 13.882604 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510176 13.882594 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 -198.366113685791220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9557 % Double Excitation Contribution : 4.0443 % ||T1||/||T2|| : 4.8710 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 | | 0.961072 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.044662 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.061411 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.045497 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.079209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040221 ******************************************************************************* -------------------------- 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= 1.074294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4974342707 13.5358750595 2 0.6718712068 18.2825455486 3 1.0676146257 29.0512717691 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.378855389393323 @@ 7 2 -198.204418453274030 @@ 7 3 -197.808675034364654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7032 % Double Excitation Contribution (+/-): 0.3591 % / 0.9377 % ||T1||/||T2|| : 8.7244 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 | | 0.977181 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.026603 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.024480 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.033082 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.037264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5498 % Double Excitation Contribution (+/-): 0.3951 % / 1.0551 % ||T1||/||T2|| : 8.2434 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 | | 0.975910 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.030638 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.036189 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.041062 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.024540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.024085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1748 % Double Excitation Contribution (+/-): 0.9002 % / 2.9249 % ||T1||/||T2|| : 5.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.955935 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.054189 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.071696 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.091556 | | 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.044315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196138 Printed all double excitations greater than 0.039116 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= 1.067615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.497405 13.535074 2 0.671840 18.281684 3 1.067643 29.052037 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.808646920062387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7033 % Double Excitation Contribution (+/-): 0.3591 % / 0.9377 % ||T1||/||T2|| : 8.7245 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 | | 0.977182 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.026602 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.024479 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.033082 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.037263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5498 % Double Excitation Contribution (+/-): 0.3951 % / 1.0551 % ||T1||/||T2|| : 8.2435 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 | | 0.975910 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.030638 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.036189 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.041063 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.024539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1865 % Double Excitation Contribution (+/-): 0.8973 % / 2.9162 % ||T1||/||T2|| : 5.0222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.955994 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.053965 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.071473 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.091317 | | 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.044287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196149 Printed all double excitations greater than 0.039056 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= 0.671840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496694 13.515733 2 0.671148 18.262880 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= 0.671148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496692 13.515669 2 0.671146 18.262809 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 -198.205143754569832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7446 % Double Excitation Contribution (+/-): 0.3476 % / 0.9079 % ||T1||/||T2|| : 8.8687 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 | | 0.977372 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.025482 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.023959 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.031920 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.036088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.022409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6012 % Double Excitation Contribution (+/-): 0.3803 % / 1.0185 % ||T1||/||T2|| : 8.3957 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 | | 0.976129 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.029404 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.034940 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.039803 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.024034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023654 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496446 13.508971 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496445 13.508950 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 -198.379844848985755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7592 % Double Excitation Contribution (+/-): 0.3435 % / 0.8973 % ||T1||/||T2|| : 8.9215 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 | | 0.977442 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.025092 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.023775 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.031511 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.035674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022278 ******************************************************************************* -------------------------- 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= 1.344979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5803077835 15.7909780567 2 0.5846520953 15.9091927945 3 1.1384517593 30.9788482274 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.295981876608096 @@ 8 2 -198.291637564799117 @@ 8 3 -197.737837900780050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8045 % Double Excitation Contribution : 4.1955 % ||T1||/||T2|| : 4.7786 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 | | 0.690056 | | 3 6 | 1 1 | 71 | | 0.690056 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.058376 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.051597 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.051597 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.058376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9475 % Double Excitation Contribution : 4.0525 % ||T1||/||T2|| : 4.8658 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 | | -0.690442 | | 3 6 | 1 1 | 71 | | 0.690438 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.058220 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.049996 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.049996 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.058220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195906 Printed all double excitations greater than 0.040262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0285 % Double Excitation Contribution : 99.9715 % ||T1||/||T2|| : 0.0169 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 | | -0.007065 | | 2 7 | 3 1 | 88 | | -0.006548 | | 3 6 | 2 1 | 72 | | -0.007065 | | 3 6 | 3 1 | 73 | | -0.006547 | | 6 3 | 1 1 | 40 | | -0.006689 | | 7 2 | 1 1 | 25 | | -0.006693 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.620572 | | 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.247249 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.620631 | | 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.247259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.003378 Printed all double excitations greater than 0.199971 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= 1.138452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579826 15.777868 2 0.584152 15.895598 3 1.156411 31.467546 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= 1.156411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579866 15.778951 2 0.584188 15.896567 3 1.154962 31.428117 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= 1.154962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579862 15.778842 2 0.584184 15.896453 3 1.155080 31.431318 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= 1.155080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579862 15.778851 2 0.584184 15.896462 3 1.155070 31.431059 Converged root to diff. 0.000010 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.721219477309518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8836 % Double Excitation Contribution : 4.1164 % ||T1||/||T2|| : 4.8263 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 | | 0.690343 | | 3 6 | 1 1 | 71 | | 0.690343 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.057312 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.050533 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.050533 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.057312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195840 Printed all double excitations greater than 0.040578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0257 % Double Excitation Contribution : 3.9743 % ||T1||/||T2|| : 4.9155 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 | | -0.690722 | | 3 6 | 1 1 | 71 | | 0.690722 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.057141 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.048912 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.048912 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.057141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195985 Printed all double excitations greater than 0.039871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0319 % Double Excitation Contribution : 99.9681 % ||T1||/||T2|| : 0.0179 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 | | -0.007321 | | 2 7 | 3 1 | 88 | | -0.006780 | | 3 6 | 2 1 | 72 | | -0.007320 | | 3 6 | 3 1 | 73 | | -0.006779 | | 6 3 | 1 1 | 40 | | -0.007300 | | 7 2 | 1 1 | 25 | | -0.007301 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.618128 | | 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.246525 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.618250 | | 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.246540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.003572 Printed all double excitations greater than 0.199968 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= 0.584184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578900 15.752678 2 0.583188 15.869342 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= 0.583188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578898 15.752626 2 0.583186 15.869288 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 -198.293104032223397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0619 % Double Excitation Contribution : 3.9381 % ||T1||/||T2|| : 4.9389 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 | | 0.690990 | | 3 6 | 1 1 | 71 | | 0.690990 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.054944 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.048183 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.048183 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.054944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2011 % Double Excitation Contribution : 3.7989 % ||T1||/||T2|| : 5.0322 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 | | -0.691359 | | 3 6 | 1 1 | 71 | | 0.691359 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.054774 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.046567 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.046567 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.054774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038982 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578890 15.752405 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.297399421046350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0619 % Double Excitation Contribution : 3.9381 % ||T1||/||T2|| : 4.9389 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 | | 0.690990 | | 3 6 | 1 1 | 71 | | 0.690990 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.054944 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.048183 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.048183 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.054944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039690 ******************************************************************************* -------------------------- 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= 1.337429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5708549845 15.5337543126 2 0.5857992696 15.9404089962 3 1.1186074300 30.4388565573 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.305434675560207 @@ 8 2 -198.290490390458729 @@ 8 3 -197.757682230124118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6784 % Double Excitation Contribution (+/-): 0.3499 % / 0.9716 % ||T1||/||T2|| : 8.6411 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 | | 0.699339 | | 3 6 | 1 1 | 71 | | 0.699339 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028291 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.025275 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.025275 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.028291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5924 % Double Excitation Contribution (+/-): 0.3762 % / 1.0314 % ||T1||/||T2|| : 8.3692 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 | | -0.699927 | | 3 6 | 1 1 | 71 | | 0.699926 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028541 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.026148 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.026148 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.028541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0245 % Double Excitation Contribution (+/-): 0.0625 % / 99.9130 % ||T1||/||T2|| : 0.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.003892 | | 2 7 | 2 1 | 87 | | 0.004306 | | 2 7 | 3 1 | 88 | | 0.004163 | | 3 6 | 1 1 | 71 | | -0.003895 | | 3 6 | 2 1 | 72 | | 0.004301 | | 3 6 | 3 1 | 73 | | 0.004159 | | 6 3 | 1 1 | 40 | | -0.008384 | | 7 2 | 1 1 | 25 | | -0.008396 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.673087 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.673531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.003134 Printed all double excitations greater than 0.199975 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= 1.118607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570294 15.518481 2 0.585270 15.926012 3 1.100430 29.944227 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= 1.100430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570258 15.517505 2 0.585237 15.925116 3 1.101988 29.986628 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= 1.101988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570265 15.517699 2 0.585244 15.925312 3 1.101856 29.983020 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= 1.101856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570264 15.517682 2 0.585244 15.925295 3 1.101867 29.983327 Converged root to diff. -0.000011 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.774422632778624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7111 % Double Excitation Contribution (+/-): 0.3409 % / 0.9479 % ||T1||/||T2|| : 8.7515 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 | | 0.699457 | | 3 6 | 1 1 | 71 | | 0.699458 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.027647 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.024631 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.024632 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.027647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6276 % Double Excitation Contribution (+/-): 0.3663 % / 1.0061 % ||T1||/||T2|| : 8.4774 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 | | -0.700054 | | 3 6 | 1 1 | 71 | | 0.700054 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.027876 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.025488 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.025488 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.027876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0184 % Double Excitation Contribution (+/-): 56.2340 % / 43.7476 % ||T1||/||T2|| : 0.0136 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 | | -0.003374 | | 2 7 | 3 1 | 88 | | -0.004137 | | 3 6 | 2 1 | 72 | | 0.003374 | | 3 6 | 3 1 | 73 | | 0.004137 | | 6 3 | 1 1 | 40 | | -0.007410 | | 7 2 | 1 1 | 25 | | 0.007415 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.711100 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.402549 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.402548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9110 Printed all single excitations greater than 0.002715 Printed all double excitations greater than 0.199982 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= 0.585244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569307 15.491622 2 0.584344 15.900811 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= 0.584344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569304 15.491542 2 0.584341 15.900729 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.291948593581964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7640 % Double Excitation Contribution (+/-): 0.3266 % / 0.9094 % ||T1||/||T2|| : 8.9392 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 | | 0.699648 | | 3 6 | 1 1 | 71 | | 0.699648 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.026591 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.023580 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.023580 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.026591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6846 % Double Excitation Contribution (+/-): 0.3505 % / 0.9649 % ||T1||/||T2|| : 8.6616 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 | | -0.700260 | | 3 6 | 1 1 | 71 | | 0.700260 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.026788 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.024409 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.024409 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.026788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022938 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.569304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569285 15.491030 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 -198.307004783476344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7653 % Double Excitation Contribution (+/-): 0.3262 % / 0.9084 % ||T1||/||T2|| : 8.9438 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 | | 0.699653 | | 3 6 | 1 1 | 71 | | 0.699653 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.026569 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.023559 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.023559 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.026569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022223 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.2536794596 Total MP2 energy: -198.8585219975 Total CC2 energy: -198.8608409672 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7691077 | 20.92848 | 168799.619 | 97.24 | | ^1Ag | 2 | 0.8360018 | 22.74877 | 183481.190 | 96.42 | | ^1Ag | 3 | 1.0469543 | 28.48908 | 229779.915 | 96.58 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7332757 | 19.95345 | 160935.416 | 99.10 | | ^3Ag | 2 | 0.7546792 | 20.53587 | 165632.948 | 98.97 | | ^3Ag | 3 | 0.9935674 | 27.03634 | 218062.826 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5032584 | 13.69436 | 110452.459 | 96.35 | | ^1B3u | 2 | 0.9317440 | 25.35404 | 204494.159 | 97.69 | | ^1B3u | 3 | 1.0754076 | 29.26333 | 236024.689 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4860823 | 13.22697 | 106682.734 | 98.76 | | ^3B3u | 2 | 0.8765154 | 23.85120 | 192372.899 | 99.27 | | ^3B3u | 3 | 1.0448358 | 28.43143 | 229314.953 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5032584 | 13.69436 | 110452.459 | 96.35 | | ^1B2u | 2 | 0.9317440 | 25.35404 | 204494.159 | 97.69 | | ^1B2u | 3 | 1.0754076 | 29.26333 | 236024.689 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4860823 | 13.22697 | 106682.734 | 98.76 | | ^3B2u | 2 | 0.8765154 | 23.85120 | 192372.899 | 99.27 | | ^3B2u | 3 | 1.0448358 | 28.43143 | 229314.953 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7686033 | 20.91476 | 168688.928 | 96.90 | | ^1B1g | 2 | 0.7691073 | 20.92847 | 168799.542 | 96.70 | | ^1B1g | 3 | 1.1399874 | 31.02064 | 250198.313 | 95.13 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7546801 | 20.53589 | 165633.144 | 98.97 | | ^3B1g | 2 | 0.7689991 | 20.92553 | 168775.787 | 98.88 | | ^3B1g | 3 | 1.1322301 | 30.80955 | 248495.786 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5719987 | 15.56488 | 125539.194 | 96.82 | | ^1B1u | 2 | 0.5951297 | 16.19430 | 130615.869 | 96.48 | | ^1B1u | 3 | 0.9996424 | 27.20165 | 219396.138 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5432008 | 14.78125 | 119218.800 | 99.02 | | ^3B1u | 2 | 0.5621497 | 15.29687 | 123377.606 | 98.93 | | ^3B1u | 3 | 0.9802119 | 26.67292 | 215131.652 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5043478 | 13.72400 | 110691.537 | 96.78 | | ^1B2g | 2 | 0.6659406 | 18.12116 | 146157.058 | 96.51 | | ^1B2g | 3 | 1.0742333 | 29.23137 | 235766.948 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4903271 | 13.34248 | 107614.357 | 98.94 | | ^3B2g | 2 | 0.6631507 | 18.04525 | 145544.763 | 98.80 | | ^3B2g | 3 | 1.0627408 | 28.91865 | 233244.645 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5043478 | 13.72400 | 110691.537 | 96.78 | | ^1B3g | 2 | 0.6659406 | 18.12116 | 146157.058 | 96.51 | | ^1B3g | 3 | 1.0742333 | 29.23137 | 235766.948 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4903271 | 13.34248 | 107614.357 | 98.94 | | ^3B3g | 2 | 0.6631507 | 18.04525 | 145544.763 | 98.80 | | ^3B3g | 3 | 1.0627408 | 28.91865 | 233244.645 | 98.09 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5719982 | 15.56486 | 125539.096 | 96.82 | | ^1Au | 2 | 0.5758946 | 15.67089 | 126394.251 | 96.90 | | ^1Au | 3 | 1.3381646 | 36.41331 | 293693.175 | 95.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5621492 | 15.29686 | 123377.490 | 98.93 | | ^3Au | 2 | 0.5770520 | 15.70238 | 126648.269 | 98.86 | | ^3Au | 3 | 1.3308715 | 36.21486 | 292092.535 | 98.32 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0917333051 2 ^1Ag -198.0248391433 3 ^1Ag -197.8138866297 1 ^3Ag -198.1275652506 2 ^3Ag -198.1061617208 3 ^3Ag -197.8672736150 1 ^1B3u -198.3575825287 2 ^1B3u -197.9290970141 3 ^1B3u -197.7854333454 1 ^3B3u -198.3747586598 2 ^3B3u -197.9843255359 3 ^3B3u -197.8160051550 1 ^1B2u -198.3575825287 2 ^1B2u -197.9290970141 3 ^1B2u -197.7854333454 1 ^3B2u -198.3747586598 2 ^3B2u -197.9843255359 3 ^3B2u -197.8160051550 1 ^1B1g -198.0922376508 2 ^1B1g -198.0917336558 3 ^1B1g -197.7208535637 1 ^3B1g -198.1061608278 2 ^3B1g -198.0918418901 3 ^3B1g -197.7286108489 1 ^1B1u -198.2888423051 2 ^1B1u -198.2657112748 3 ^1B1u -197.8611985980 1 ^3B1u -198.3176401402 2 ^3B1u -198.2986912274 3 ^3B1u -197.8806290302 1 ^1B2g -198.3564932082 2 ^1B2g -198.1949004073 3 ^1B2g -197.7866077013 1 ^3B2g -198.3705138739 2 ^3B2g -198.1976902245 3 ^3B2g -197.7981001599 1 ^1B3g -198.3564932082 2 ^1B3g -198.1949004073 3 ^1B3g -197.7866077013 1 ^3B3g -198.3705138739 2 ^3B3g -198.1976902245 3 ^3B3g -197.7981001599 1 ^1Au -198.2888427521 2 ^1Au -198.2849463793 3 ^1Au -197.5226763875 1 ^3Au -198.2986917543 2 ^3Au -198.2837889883 3 ^3Au -197.5299694411 Total SCF energy: -198.2536794596 Total RSTAR energy: -198.8608409672 Total CCSD energy: -198.8631783629 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7740561 | 21.06314 | 169885.674 | 97.25 | | ^1Ag | 2 | 0.8496548 | 23.12028 | 186477.679 | 96.82 | | ^1Ag | 3 | 1.0541081 | 28.68374 | 231349.986 | 96.58 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7368788 | 20.05149 | 161726.205 | 99.20 | | ^3Ag | 2 | 0.7594603 | 20.66597 | 166682.262 | 99.07 | | ^3Ag | 3 | 0.9975640 | 27.14510 | 218939.987 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5134318 | 13.97119 | 112685.249 | 96.68 | | ^1B3u | 2 | 0.9320246 | 25.36168 | 204555.760 | 97.43 | | ^1B3u | 3 | 1.0803364 | 29.39745 | 237106.432 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4951192 | 13.47288 | 108666.095 | 98.96 | | ^3B3u | 2 | 0.8746847 | 23.80138 | 191971.110 | 99.20 | | ^3B3u | 3 | 1.0478250 | 28.51277 | 229971.006 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5134318 | 13.97119 | 112685.249 | 96.68 | | ^1B2u | 2 | 0.9320246 | 25.36168 | 204555.760 | 97.43 | | ^1B2u | 3 | 1.0803364 | 29.39745 | 237106.432 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4951192 | 13.47288 | 108666.095 | 98.96 | | ^3B2u | 2 | 0.8746847 | 23.80138 | 191971.110 | 99.20 | | ^3B2u | 3 | 1.0478250 | 28.51277 | 229971.006 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7739614 | 21.06056 | 169864.884 | 96.99 | | ^1B1g | 2 | 0.7740551 | 21.06311 | 169885.462 | 96.73 | | ^1B1g | 3 | 1.1467405 | 31.20440 | 251680.444 | 94.61 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7594637 | 20.66606 | 166683.017 | 99.07 | | ^3B1g | 2 | 0.7739347 | 21.05983 | 169859.030 | 98.98 | | ^3B1g | 3 | 1.1398579 | 31.01711 | 250169.894 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5775347 | 15.71552 | 126754.223 | 96.89 | | ^1B1u | 2 | 0.6039156 | 16.43338 | 132544.157 | 96.69 | | ^1B1u | 3 | 1.0098420 | 27.47920 | 221634.697 | 96.42 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5472523 | 14.89149 | 120108.001 | 99.12 | | ^3B1u | 2 | 0.5674122 | 15.44007 | 124532.586 | 99.04 | | ^3B1u | 3 | 0.9880301 | 26.88567 | 216847.537 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5096140 | 13.86730 | 111847.341 | 96.80 | | ^1B2g | 2 | 0.6730215 | 18.31385 | 147711.143 | 96.68 | | ^1B2g | 3 | 1.0870995 | 29.58148 | 238590.753 | 94.67 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4951147 | 13.47276 | 108665.106 | 99.03 | | ^3B2g | 2 | 0.6695393 | 18.21909 | 146946.896 | 98.94 | | ^3B2g | 3 | 1.0742944 | 29.23304 | 235780.366 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5096140 | 13.86730 | 111847.341 | 96.80 | | ^1B3g | 2 | 0.6730215 | 18.31385 | 147711.143 | 96.68 | | ^1B3g | 3 | 1.0870995 | 29.58148 | 238590.753 | 94.67 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4951147 | 13.47276 | 108665.106 | 99.03 | | ^3B3g | 2 | 0.6695393 | 18.21909 | 146946.896 | 98.94 | | ^3B3g | 3 | 1.0742944 | 29.23304 | 235780.366 | 98.24 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5775351 | 15.71553 | 126754.292 | 96.89 | | ^1Au | 2 | 0.5817183 | 15.82936 | 127672.409 | 97.02 | | ^1Au | 3 | 1.3449791 | 36.59874 | 295188.799 | 94.68 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5674102 | 15.44002 | 124532.139 | 99.04 | | ^3Au | 2 | 0.5827585 | 15.85766 | 127900.696 | 98.98 | | ^3Au | 3 | 1.3374288 | 36.39329 | 293531.683 | 98.35 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0891222681 2 ^1Ag -198.0135235301 3 ^1Ag -197.8090702547 1 ^3Ag -198.1262995448 2 ^3Ag -198.1037180903 3 ^3Ag -197.8656143741 1 ^1B3u -198.3497465847 2 ^1B3u -197.9311537354 3 ^1B3u -197.7828419584 1 ^3B3u -198.3680591994 2 ^3B3u -197.9884936166 3 ^3B3u -197.8153533534 1 ^1B2u -198.3497465847 2 ^1B2u -197.9311537354 3 ^1B2u -197.7828419584 1 ^3B2u -198.3680591994 2 ^3B2u -197.9884936166 3 ^3B2u -197.8153533534 1 ^1B1g -198.0892169972 2 ^1B1g -198.0891232346 3 ^1B1g -197.7164378727 1 ^3B1g -198.1037146512 2 ^3B1g -198.0892436691 3 ^3B1g -197.7233204462 1 ^1B1u -198.2856436207 2 ^1B1u -198.2592627413 3 ^1B1u -197.8533363683 1 ^3B1u -198.3159260379 2 ^3B1u -198.2957661455 3 ^3B1u -197.8751482743 1 ^1B2g -198.3535643774 2 ^1B2g -198.1901568671 3 ^1B2g -197.7760788937 1 ^3B2g -198.3680637035 2 ^3B2g -198.1936390351 3 ^3B2g -197.7888839610 1 ^1B3g -198.3535643774 2 ^1B3g -198.1901568671 3 ^1B3g -197.7760788937 1 ^3B3g -198.3680637035 2 ^3B3g -198.1936390351 3 ^3B3g -197.7888839610 1 ^1Au -198.2856433098 2 ^1Au -198.2814600617 3 ^1Au -197.5181992187 1 ^3Au -198.2957681822 2 ^3Au -198.2804199054 3 ^3Au -197.5257495951 Total SCF energy: -198.2536794596 Total RSTAR energy: -198.8631783629 Total CC3 energy: -198.8762896601 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7752240 | 21.09492 | 170142.003 | 96.58 | | ^1Ag | 2 | 0.8497083 | 23.12174 | 186489.410 | 95.72 | | ^1Ag | 3 | 1.0524668 | 28.63908 | 230989.757 | 94.87 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7396701 | 20.12745 | 162338.823 | 98.99 | | ^3Ag | 2 | 0.7614238 | 20.71939 | 167113.197 | 98.82 | | ^3Ag | 3 | 0.9981472 | 27.16097 | 219067.994 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5143232 | 13.99544 | 112880.883 | 95.66 | | ^1B3u | 2 | 0.9316579 | 25.35170 | 204475.265 | 96.88 | | ^1B3u | 3 | 1.0759643 | 29.27848 | 236146.861 | 91.59 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4966860 | 13.51551 | 109009.968 | 98.62 | | ^3B3u | 2 | 0.8744491 | 23.79497 | 191919.402 | 99.03 | | ^3B3u | 3 | 1.0442484 | 28.41544 | 229186.026 | 97.11 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5143232 | 13.99544 | 112880.883 | 95.66 | | ^1B2u | 2 | 0.9316579 | 25.35170 | 204475.265 | 96.88 | | ^1B2u | 3 | 1.0759643 | 29.27848 | 236146.861 | 91.59 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4966860 | 13.51551 | 109009.968 | 98.62 | | ^3B2u | 2 | 0.8744491 | 23.79497 | 191919.402 | 99.03 | | ^3B2u | 3 | 1.0442484 | 28.41544 | 229186.026 | 97.11 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7752249 | 21.09494 | 170142.200 | 95.84 | | ^1B1g | 2 | 0.7754833 | 21.10197 | 170198.917 | 96.16 | | ^1B1g | 3 | 1.1280132 | 30.69480 | 247570.280 | 31.90 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7614280 | 20.71951 | 167114.138 | 98.82 | | ^3B1g | 2 | 0.7755551 | 21.10393 | 170214.679 | 98.70 | | ^3B1g | 3 | 1.0902600 | 29.66748 | 239284.408 | 3.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5788968 | 15.75258 | 127053.151 | 96.06 | | ^1B1u | 2 | 0.6049156 | 16.46059 | 132763.637 | 95.72 | | ^1B1u | 3 | 1.0100034 | 27.48359 | 221670.127 | 95.03 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5497313 | 14.95895 | 120652.066 | 98.87 | | ^3B1u | 2 | 0.5692786 | 15.49086 | 124942.216 | 98.77 | | ^3B1u | 3 | 0.9889656 | 26.91112 | 217052.865 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5101760 | 13.88259 | 111970.683 | 95.96 | | ^1B2g | 2 | 0.6740145 | 18.34087 | 147929.086 | 95.67 | | ^1B2g | 3 | 1.0799815 | 29.38779 | 237028.539 | 88.75 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4964448 | 13.50895 | 108957.041 | 98.76 | | ^3B2g | 2 | 0.6711459 | 18.26281 | 147299.499 | 98.60 | | ^3B2g | 3 | 1.0676427 | 29.05204 | 234320.495 | 96.19 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5101760 | 13.88259 | 111970.683 | 95.96 | | ^1B3g | 2 | 0.6740145 | 18.34087 | 147929.086 | 95.67 | | ^1B3g | 3 | 1.0799815 | 29.38779 | 237028.539 | 88.75 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4964448 | 13.50895 | 108957.041 | 98.76 | | ^3B3g | 2 | 0.6711459 | 18.26281 | 147299.499 | 98.60 | | ^3B3g | 3 | 1.0676427 | 29.05204 | 234320.495 | 96.19 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5788902 | 15.75240 | 127051.721 | 96.06 | | ^1Au | 2 | 0.5831856 | 15.86929 | 127994.450 | 96.20 | | ^1Au | 3 | 1.1550702 | 31.43106 | 253508.600 | 0.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5692849 | 15.49103 | 124943.587 | 98.77 | | ^3Au | 2 | 0.5843411 | 15.90073 | 128248.039 | 98.68 | | ^3Au | 3 | 1.1018670 | 29.98333 | 241831.857 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1010656471 2 ^1Ag -198.0265813771 3 ^1Ag -197.8238228774 1 ^3Ag -198.1366195496 2 ^3Ag -198.1148659019 3 ^3Ag -197.8781424256 1 ^1B3u -198.3619665079 2 ^1B3u -197.9446317939 3 ^1B3u -197.8003253823 1 ^3B3u -198.3796036948 2 ^3B3u -198.0018405157 3 ^3B3u -197.8320412816 1 ^1B2u -198.3619665079 2 ^1B2u -197.9446317939 3 ^1B2u -197.8003253823 1 ^3B2u -198.3796036948 2 ^3B2u -198.0018405157 3 ^3B2u -197.8320412816 1 ^1B1g -198.1010647501 2 ^1B1g -198.1008063258 3 ^1B1g -197.7482764564 1 ^3B1g -198.1148616165 2 ^3B1g -198.1007345126 3 ^3B1g -197.7860296677 1 ^1B1u -198.2973929020 2 ^1B1u -198.2713740158 3 ^1B1u -197.8662862347 1 ^3B1u -198.3265583940 2 ^3B1u -198.3070110313 3 ^3B1u -197.8873240326 1 ^1B2g -198.3661136858 2 ^1B2g -198.2022751428 3 ^1B2g -197.7963081600 1 ^3B2g -198.3798448490 2 ^3B2g -198.2051437546 3 ^3B2g -197.8086469201 1 ^1B3g -198.3661136858 2 ^1B3g -198.2022751428 3 ^1B3g -197.7963081600 1 ^3B3g -198.3798448490 2 ^3B3g -198.2051437546 3 ^3B3g -197.8086469201 1 ^1Au -198.2973994210 2 ^1Au -198.2931040322 3 ^1Au -197.7212194773 1 ^3Au -198.3070047835 2 ^3Au -198.2919485936 3 ^3Au -197.7744226328 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 149109.564 37352.634 Date and time (Linux) : Thu Jan 23 06:23:37 2020 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 41 hours 25 minutes 13 seconds Total wall time used in DALTON: 10 hours 22 minutes 34 seconds Date and time (Linux) : Thu Jan 23 06:23:37 2020 Host name : nazare073.cluster