************************************************************************ *************** 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) : Thu Jan 23 09:18:43 2020 Host name : nazare034.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .MAX IT 100 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.700 ******************************************************************* *********** 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 2.41 seconds Total CPU time used in HERMIT: 2.59 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) : Thu Jan 23 09:18:44 2020 Host name : nazare034.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 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 : 0.618 0.322 .-----------------------------------. | --- 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) : Thu Jan 23 09:18:44 2020 Host name : nazare034.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 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 : 0.67 seconds Total wall time used in SIRIUS : 0.33 seconds Date and time (Linux) : Thu Jan 23 09:18:44 2020 Host name : nazare034.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3755 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3731 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -198.7814873070908561 Iter. 1: Coupled cluster CC2 energy : -198.7814568539483844 Iter. 2: Coupled cluster CC2 energy : -198.7835140894820256 Iter. 3: Coupled cluster CC2 energy : -198.7837100343756731 Iter. 4: Coupled cluster CC2 energy : -198.7836557712435877 Iter. 5: Coupled cluster CC2 energy : -198.7836540722563541 Iter. 6: Coupled cluster CC2 energy : -198.7836549861513618 Iter. 7: Coupled cluster CC2 energy : -198.7836550456450766 Iter. 8: Coupled cluster CC2 energy : -198.7836550242080875 Iter. 9: Coupled cluster CC2 energy : -198.7836550238699829 CC2 energy converged to within 0.10D-07 is -198.783655023870 Final 2-norm of the CC vector function: 1.80980785D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.2536794596 Total MP2 energy: -198.7814873071 Total CC2 energy: -198.7836550239 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7682743317 20.9058080174 2 0.8352773990 22.7290542272 3 1.0463923633 28.4737846319 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.015380692211920 @@ 1 2 -197.948377624830471 @@ 1 3 -197.737262660578438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2469 % Double Excitation Contribution : 2.7531 % ||T1||/||T2|| : 5.9432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.694464 | | 7 7 | 1 1 | 128 | | -0.694464 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.048619 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.048619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4229 % Double Excitation Contribution : 3.5771 % ||T1||/||T2|| : 5.1919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.681629 | | 7 7 | 1 1 | 128 | | 0.681629 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.050784 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.083983 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.050784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5792 % Double Excitation Contribution : 3.4208 % ||T1||/||T2|| : 5.3135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.954795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.042709 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.055294 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.055294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.196549 Printed all double excitations greater than 0.036991 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7324488098 19.9309459763 2 0.7538760384 20.5140105270 3 0.9928997231 27.0181758477 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.051206214117201 @@ 1 2 -198.029778985492214 @@ 1 3 -197.790755300754540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0977 % Double Excitation Contribution (+/-): 0.4192 % / 0.4832 % ||T1||/||T2|| : 10.4797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.689237 | | 7 7 | 1 1 | 128 | | 0.689237 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.034551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9710 % Double Excitation Contribution (+/-): 0.3099 % / 0.7192 % ||T1||/||T2|| : 9.8070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.698172 | | 7 7 | 1 1 | 128 | | 0.698172 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.039841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8697 % Double Excitation Contribution (+/-): 0.3891 % / 0.7411 % ||T1||/||T2|| : 9.3528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.960170 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.026955 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.026955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021263 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5020979593 13.6627804820 2 0.9318229631 25.3561926637 3 1.0748002041 29.2468013040 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.281557064552487 @@ 2 2 -197.851832060802508 @@ 2 3 -197.708854819722433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3545 % Double Excitation Contribution : 3.6455 % ||T1||/||T2|| : 5.1411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.974944 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.064696 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.042933 | | 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | -0.038256 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.042023 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.076144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196321 Printed all double excitations greater than 0.038186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6904 % Double Excitation Contribution : 2.3096 % ||T1||/||T2|| : 6.5037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.765941 | | 5 6 | 3 1 | 83 | | -0.591170 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.030929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4627 % Double Excitation Contribution : 4.5373 % ||T1||/||T2|| : 4.5869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.840581 | | 2 1 | 1 2 | 16 | | 0.433014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.045535 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.055068 | | 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | -0.047483 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.054248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042602 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4847930264 13.1918893045 2 0.8766760951 23.8555700509 3 1.0440602700 28.4103251448 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.298861997438365 @@ 2 2 -197.906978928790721 @@ 2 3 -197.739594753890145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7664 % Double Excitation Contribution (+/-): 0.4023 % / 0.8313 % ||T1||/||T2|| : 8.9480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.979448 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.028319 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.031715 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.034644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2713 % Double Excitation Contribution (+/-): 0.2244 % / 0.5043 % ||T1||/||T2|| : 11.6721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.719168 | | 5 6 | 3 1 | 83 | | -0.648573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 15 2 2 | 16 42 | (+) 4772 | -0.003587 | | 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.004516 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 2359 | 0.003923 | | 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.005708 | | 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.006320 | | 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.004753 | | 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.004671 | | 5 1 6 1 | 27 13 1 2 | 107 40 | (-) 4631 | 0.003968 | | 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.004671 | | 4 3 3 3 | 4 2 1 1 | 61 71 | (-) 8181 | -0.003968 | | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.003746 | | 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.003845 | | 2 5 1 5 | 6 15 2 1 | 21 99 | (-) 11389 | -0.003497 | | 2 5 1 5 | 9 15 2 1 | 24 99 | (+) 11392 | 0.003691 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.007456 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.010265 | | 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.003722 | | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.010490 | | 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.005793 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.006283 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.008816 | | 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.004199 | | 2 5 1 5 | 8 20 1 1 | 8 104 | (+) 11956 | -0.003450 | | 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | 0.005537 | | 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | 0.004735 | | 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | 0.005633 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.004216 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.006415 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.006050 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (-) 11530 | 0.003883 | | 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | -0.004149 | | 1 5 2 5 | 1 17 1 1 | 31 101 | (+) 11631 | 0.004425 | | 1 5 2 5 | 1 17 1 1 | 31 101 | (-) 11631 | -0.004198 | | 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.004489 | | 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | -0.004532 | | 1 5 2 5 | 11 19 1 1 | 41 103 | (-) 11873 | 0.003849 | | 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | -0.006277 | | 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | 0.006144 | | 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | -0.004784 | | 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | 0.004421 | | 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | -0.005686 | | 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | 0.006279 | | 1 5 2 5 | 22 20 1 1 | 52 104 | (+) 12000 | -0.003974 | | 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | 0.004515 | | 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.005198 | | 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.006316 | | 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | -0.005044 | | 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | 0.004568 | | 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.003465 | | 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.005842 | | 6 5 5 5 | 8 16 1 1 | 73 100 | (-) 11557 | 0.006605 | | 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.007745 | | 6 5 5 5 | 10 16 1 1 | 75 100 | (-) 11559 | 0.003926 | | 6 5 5 5 | 12 16 1 1 | 77 100 | (+) 11561 | -0.003953 | | 6 5 5 5 | 10 17 1 1 | 75 101 | (+) 11675 | -0.003805 | | 6 5 5 5 | 12 17 1 1 | 77 101 | (+) 11677 | 0.003919 | | 6 5 5 5 | 2 20 1 1 | 67 104 | (+) 12015 | 0.003487 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.008148 | | 5 5 6 5 | 8 16 1 1 | 88 100 | (+) 11572 | -0.004822 | | 5 5 6 5 | 8 16 1 1 | 88 100 | (-) 11572 | 0.005765 | | 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.004828 | | 5 5 6 5 | 25 16 1 1 | 105 100 | (-) 11589 | -0.003432 | | 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.007241 | | 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.005475 | | 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.006832 | | 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | 0.007190 | | 5 5 6 5 | 14 20 1 1 | 94 104 | (-) 12042 | -0.004596 | | 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | -0.007788 | | 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | 0.008525 | | 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.004124 | | 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | 0.004832 | | 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | -0.005586 | | 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.004532 | | 8 7 7 7 | 3 6 1 1 | 111 133 | (-) 15423 | -0.003849 | | 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.004985 | | 4 3 1 1 | 7 9 2 2 | 15 24 | (+) 18419 | -0.004414 | | 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.006048 | | 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.005629 | | 7 3 6 1 | 4 14 1 2 | 58 29 | (+) 18882 | -0.003511 | | 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.005609 | | 6 3 7 1 | 10 11 1 2 | 79 26 | (+) 18651 | -0.004864 | | 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.003827 | | 6 5 1 1 | 11 11 2 2 | 26 39 | (-) 30650 | 0.003511 | | 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007542 | | 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.007685 | | 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.007122 | | 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.007345 | | 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004404 | | 6 5 1 1 | 8 13 1 2 | 8 41 | (+) 30864 | 0.004910 | | 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.005652 | | 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.006664 | | 6 5 1 1 | 12 13 2 2 | 27 41 | (-) 30883 | -0.003490 | | 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | 0.005497 | | 6 5 1 1 | 6 15 2 2 | 21 43 | (+) 31109 | -0.004474 | | 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.007175 | | 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008180 | | 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | 0.006968 | | 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.006433 | | 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.006151 | | 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.006090 | | 5 5 2 1 | 12 12 1 2 | 42 40 | (-) 30782 | -0.003705 | | 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.003418 | | 5 5 2 1 | 24 12 1 2 | 54 40 | (+) 30794 | -0.004217 | | 5 5 2 1 | 25 12 1 2 | 55 40 | (-) 30795 | 0.005056 | | 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.008457 | | 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.005792 | | 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.007418 | | 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.005310 | | 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.005769 | | 2 5 5 1 | 1 13 1 2 | 67 41 | (-) 30923 | -0.005358 | | 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.007912 | | 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.004601 | | 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.005552 | | 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.006481 | | 1 5 6 1 | 17 11 1 2 | 98 39 | (-) 30722 | -0.003762 | | 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.007108 | | 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.008169 | | 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | -0.006373 | | 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.007079 | | 4 5 7 1 | 8 11 1 2 | 116 39 | (-) 30740 | 0.003975 | | 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.006962 | | 4 5 7 1 | 2 12 1 2 | 110 40 | (-) 30850 | 0.003979 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.005239 | | 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.006164 | | 6 1 1 5 | 1 22 1 1 | 1 108 | (-) 38629 | 0.003986 | | 6 1 1 5 | 1 22 2 1 | 16 108 | (+) 38644 | -0.004039 | | 6 1 1 5 | 1 22 2 1 | 16 108 | (-) 38644 | 0.003914 | | 5 1 2 5 | 3 21 1 1 | 33 107 | (-) 38545 | 0.004097 | | 1 1 6 5 | 17 15 1 1 | 98 101 | (-) 37914 | 0.003470 | | 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.003872 | | 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.004598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.003414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6927 % Double Excitation Contribution (+/-): 0.4134 % / 0.8938 % ||T1||/||T2|| : 8.6887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.758528 | | 2 1 | 1 2 | 16 | | 0.440630 | | 5 6 | 3 1 | 83 | | -0.362701 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | 0.023186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022867 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5020979593 13.6627804820 2 0.9318229631 25.3561926637 3 1.0748002041 29.2468013040 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.281557064552487 @@ 3 2 -197.851832060802536 @@ 3 3 -197.708854819722461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3545 % Double Excitation Contribution : 3.6455 % ||T1||/||T2|| : 5.1411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.974944 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | -0.038256 | | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.042933 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.042023 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.064696 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.076144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196321 Printed all double excitations greater than 0.038186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6904 % Double Excitation Contribution : 2.3096 % ||T1||/||T2|| : 6.5037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.765941 | | 5 7 | 3 1 | 91 | | -0.591170 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.030929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4627 % Double Excitation Contribution : 4.5373 % ||T1||/||T2|| : 4.5869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.840581 | | 3 1 | 1 2 | 16 | | 0.433014 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.045535 | | 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | -0.047483 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.055068 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.054248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042602 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4847930264 13.1918893045 2 0.8766760951 23.8555700509 3 1.0440602700 28.4103251448 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.298861997438365 @@ 3 2 -197.906978928790750 @@ 3 3 -197.739594753890174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7664 % Double Excitation Contribution (+/-): 0.4023 % / 0.8313 % ||T1||/||T2|| : 8.9480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.979448 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.031715 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.034644 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.028319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2713 % Double Excitation Contribution (+/-): 0.2244 % / 0.5043 % ||T1||/||T2|| : 11.6721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.719168 | | 5 7 | 3 1 | 91 | | -0.648573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.005708 | | 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.004516 | | 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.006320 | | 1 1 3 1 | 1 21 1 1 | 39 21 | (-) 2359 | 0.003923 | | 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.004671 | | 1 1 3 1 | 17 11 1 2 | 55 38 | (-) 4347 | -0.003968 | | 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.004753 | | 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.004671 | | 8 1 6 1 | 3 23 1 2 | 83 50 | (-) 5767 | -0.003968 | | 5 1 7 1 | 20 24 1 2 | 108 51 | (+) 5908 | -0.003587 | | 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.005198 | | 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.006316 | | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.006050 | | 3 5 1 5 | 7 26 2 1 | 22 110 | (-) 12666 | 0.003883 | | 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | -0.004149 | | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.010490 | | 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.005793 | | 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.004489 | | 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.004216 | | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.006415 | | 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.003465 | | 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.005842 | | 1 5 3 5 | 11 26 1 1 | 49 110 | (+) 12693 | -0.004822 | | 1 5 3 5 | 11 26 1 1 | 49 110 | (-) 12693 | 0.005765 | | 1 5 3 5 | 26 26 1 1 | 64 110 | (-) 12708 | 0.006605 | | 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.007745 | | 1 5 3 5 | 13 27 1 1 | 51 111 | (+) 12811 | -0.003805 | | 1 5 3 5 | 15 27 1 1 | 53 111 | (+) 12813 | 0.003919 | | 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.004532 | | 7 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | -0.003849 | | 7 5 5 5 | 1 26 1 1 | 66 110 | (-) 12710 | 0.003926 | | 7 5 5 5 | 3 26 1 1 | 68 110 | (+) 12712 | -0.003953 | | 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.004828 | | 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.004124 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.010265 | | 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.003722 | | 8 5 6 5 | 1 26 1 1 | 81 110 | (-) 12725 | -0.003432 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.003746 | | 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.003845 | | 5 5 7 5 | 25 24 1 1 | 113 108 | (-) 12525 | -0.003497 | | 5 5 7 5 | 28 24 1 1 | 116 108 | (+) 12528 | 0.003691 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.008148 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.008816 | | 5 5 7 5 | 20 26 1 1 | 108 110 | (-) 12752 | -0.004198 | | 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.007241 | | 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.005475 | | 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.006832 | | 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.004199 | | 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | 0.004532 | | 3 6 1 6 | 2 1 2 1 | 17 113 | (-) 13009 | -0.003849 | | 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | -0.005686 | | 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | 0.006279 | | 3 6 1 6 | 13 2 1 1 | 13 114 | (+) 13121 | -0.003974 | | 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | 0.004515 | | 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | -0.006277 | | 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | 0.006144 | | 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | -0.004784 | | 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | 0.004421 | | 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | -0.005044 | | 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | 0.004568 | | 1 6 3 6 | 5 2 1 1 | 43 114 | (+) 13151 | 0.003487 | | 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | 0.008525 | | 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | -0.005586 | | 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | 0.007190 | | 8 6 6 6 | 5 2 1 1 | 85 114 | (-) 13193 | -0.004596 | | 5 6 7 6 | 12 1 1 1 | 100 113 | (+) 13092 | -0.003450 | | 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | 0.005537 | | 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | 0.004735 | | 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | 0.005633 | | 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.006048 | | 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.005629 | | 3 1 2 2 | 10 20 1 1 | 26 50 | (+) 20614 | -0.003511 | | 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.005609 | | 8 1 5 2 | 1 17 1 1 | 47 47 | (+) 20383 | -0.004864 | | 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.004985 | | 7 1 6 2 | 13 14 1 1 | 67 44 | (+) 20151 | -0.004414 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.007456 | | 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.006283 | | 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.003827 | | 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | 0.007788 | | 8 5 5 6 | 8 18 1 1 | 54 98 | (+) 24674 | -0.004425 | | 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | -0.004832 | | 7 5 1 1 | 10 21 1 2 | 10 49 | (-) 31794 | 0.003511 | | 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007542 | | 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.006433 | | 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.006151 | | 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.006090 | | 7 5 1 1 | 11 22 1 2 | 11 50 | (-) 31911 | -0.003705 | | 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.007685 | | 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.007122 | | 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.007345 | | 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004404 | | 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.006664 | | 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32027 | -0.003490 | | 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | 0.005497 | | 7 5 1 1 | 5 25 1 2 | 5 53 | (+) 32253 | -0.004474 | | 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.003418 | | 8 5 2 1 | 8 22 1 2 | 38 50 | (+) 31938 | -0.004217 | | 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.005310 | | 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.005769 | | 8 5 2 1 | 6 23 1 2 | 36 51 | (-) 32052 | -0.005358 | | 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.007175 | | 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008180 | | 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | 0.006968 | | 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.006481 | | 5 5 3 1 | 1 22 1 2 | 39 50 | (-) 31939 | 0.005056 | | 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.007108 | | 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.008457 | | 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.005792 | | 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.007418 | | 3 5 5 1 | 1 21 1 2 | 67 49 | (-) 31851 | -0.003762 | | 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.007912 | | 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.008169 | | 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | -0.006373 | | 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.004601 | | 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.007079 | | 1 5 7 1 | 11 21 1 2 | 100 49 | (-) 31884 | 0.003975 | | 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.005652 | | 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.006962 | | 1 5 7 1 | 20 22 1 2 | 109 50 | (-) 32009 | 0.003979 | | 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.004598 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.005239 | | 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.006164 | | 1 1 7 5 | 8 25 1 1 | 97 111 | (-) 39073 | 0.003470 | | 7 2 1 6 | 2 4 2 1 | 17 117 | (-) 39689 | 0.004097 | | 1 2 7 6 | 12 4 1 1 | 101 117 | (-) 39773 | 0.003914 | | 1 2 7 6 | 27 4 1 1 | 116 117 | (-) 39788 | 0.003986 | | 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.005552 | | 7 5 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.004910 | | 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.003872 | | 3 1 6 6 | 5 17 1 1 | 59 98 | (+) 51011 | 0.004039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.003414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6927 % Double Excitation Contribution (+/-): 0.4134 % / 0.8938 % ||T1||/||T2|| : 8.6887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.758528 | | 3 1 | 1 2 | 16 | | 0.440630 | | 5 7 | 3 1 | 91 | | -0.362701 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | 0.023186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022867 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7677868289 20.8925423921 2 0.7682740784 20.9058011265 3 1.1394542201 31.0061265732 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.015868194985842 @@ 4 2 -198.015380945449124 @@ 4 3 -197.644200803756661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9026 % Double Excitation Contribution : 3.0974 % ||T1||/||T2|| : 5.5933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.692674 | | 7 6 | 1 1 | 55 | | 0.692751 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.044194 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.044194 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.044189 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.044189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7012 % Double Excitation Contribution : 3.2988 % ||T1||/||T2|| : 5.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.692519 | | 7 6 | 1 1 | 55 | | 0.692507 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.050329 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.046631 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.050330 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.046632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1307 % Double Excitation Contribution : 4.8693 % ||T1||/||T2|| : 4.4200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.687102 | | 3 2 | 1 1 | 17 | | 0.687151 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 2 1 2 | 33 29 | 15841 | -0.044847 | | 6 1 7 1 | 9 27 1 2 | 78 54 | 17986 | -0.044847 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.044231 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.044234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044133 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7538769880 20.5140363672 2 0.7681844858 20.9033631876 3 1.1317094039 30.7953794038 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.029778035881748 @@ 4 2 -198.015470538055411 @@ 4 3 -197.651945619959463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9710 % Double Excitation Contribution (+/-): 0.3099 % / 0.7191 % ||T1||/||T2|| : 9.8072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.698175 | | 7 6 | 1 1 | 55 | | 0.698169 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.020844 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.020845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8820 % Double Excitation Contribution (+/-): 0.3244 % / 0.7936 % ||T1||/||T2|| : 9.4047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.699851 | | 7 6 | 1 1 | 55 | | 0.699857 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024204 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.024204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3574 % Double Excitation Contribution (+/-): 0.4957 % / 1.1469 % ||T1||/||T2|| : 7.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.696516 | | 3 2 | 1 1 | 17 | | 0.696554 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 3 1 1 1 | 83 1 | (+) 83 | -0.005839 | | 8 2 6 1 | 3 1 1 1 | 83 1 | (-) 83 | -0.005859 | | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.013578 | | 8 2 6 1 | 3 1 1 2 | 83 16 | (+) 1823 | 0.015288 | | 8 2 6 1 | 5 1 1 2 | 85 16 | (+) 1825 | 0.009681 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 4441 | -0.005349 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 4671 | -0.006490 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 4671 | -0.005349 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.013577 | | 3 5 1 6 | 1 11 1 1 | 1 91 | (+) 10441 | -0.005839 | | 3 5 1 6 | 1 11 1 1 | 1 91 | (-) 10441 | 0.005858 | | 3 5 1 6 | 1 11 2 1 | 16 91 | (+) 10456 | 0.015287 | | 3 5 1 6 | 1 13 2 1 | 16 93 | (+) 10688 | 0.009680 | | 4 1 1 1 | 8 1 1 2 | 8 28 | (+) 15732 | 0.005455 | | 4 1 1 1 | 5 2 1 2 | 5 29 | (+) 15813 | -0.006770 | | 4 1 1 1 | 5 2 1 2 | 5 29 | (-) 15813 | 0.009341 | | 4 1 1 1 | 7 2 1 2 | 7 29 | (-) 15815 | -0.007413 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (-) 17913 | 0.013180 | | 4 1 1 1 | 7 27 1 2 | 7 54 | (-) 17915 | 0.007571 | | 3 1 2 1 | 4 27 1 2 | 20 54 | (-) 17928 | 0.013710 | | 3 1 2 1 | 6 27 1 2 | 22 54 | (-) 17930 | 0.007306 | | 2 1 3 1 | 1 1 1 2 | 32 28 | (+) 15756 | -0.008137 | | 2 1 3 1 | 1 1 1 2 | 32 28 | (-) 15756 | 0.011198 | | 2 1 3 1 | 2 1 1 2 | 33 28 | (+) 15757 | -0.006799 | | 2 1 3 1 | 2 1 1 2 | 33 28 | (-) 15757 | 0.007314 | | 2 1 3 1 | 5 1 1 2 | 36 28 | (+) 15760 | -0.006349 | | 2 1 3 1 | 5 1 1 2 | 36 28 | (-) 15760 | 0.007130 | | 2 1 3 1 | 2 2 1 2 | 33 29 | (+) 15841 | -0.007351 | | 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | 0.022781 | | 2 1 3 1 | 3 2 1 2 | 34 29 | (-) 15842 | -0.009788 | | 2 1 3 1 | 7 26 1 2 | 38 53 | (+) 17862 | 0.005454 | | 2 1 3 1 | 4 27 1 2 | 35 54 | (+) 17943 | -0.006770 | | 2 1 3 1 | 4 27 1 2 | 35 54 | (-) 17943 | 0.009340 | | 2 1 3 1 | 6 27 1 2 | 37 54 | (-) 17945 | -0.007413 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.019390 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (-) 15856 | 0.020933 | | 8 1 5 1 | 3 2 1 2 | 49 29 | (+) 15857 | 0.009333 | | 8 1 5 1 | 3 2 1 2 | 49 29 | (-) 15857 | -0.008790 | | 7 1 6 1 | 5 1 1 2 | 59 28 | (-) 15783 | 0.013711 | | 7 1 6 1 | 7 1 1 2 | 61 28 | (-) 15785 | 0.007307 | | 7 1 6 1 | 8 26 1 2 | 62 53 | (+) 17886 | -0.008137 | | 7 1 6 1 | 8 26 1 2 | 62 53 | (-) 17886 | 0.011198 | | 7 1 6 1 | 9 26 1 2 | 63 53 | (+) 17887 | -0.006799 | | 7 1 6 1 | 9 26 1 2 | 63 53 | (-) 17887 | 0.007313 | | 7 1 6 1 | 12 26 1 2 | 66 53 | (+) 17890 | -0.006348 | | 7 1 6 1 | 12 26 1 2 | 66 53 | (-) 17890 | 0.007129 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.019389 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (-) 17971 | 0.020933 | | 7 1 6 1 | 10 27 1 2 | 64 54 | (+) 17972 | 0.009333 | | 7 1 6 1 | 10 27 1 2 | 64 54 | (-) 17972 | -0.008790 | | 6 1 7 1 | 5 1 1 2 | 74 28 | (-) 15798 | 0.013181 | | 6 1 7 1 | 7 1 1 2 | 76 28 | (+) 15800 | -0.008773 | | 6 1 7 1 | 7 1 1 2 | 76 28 | (-) 15800 | 0.007572 | | 6 1 7 1 | 9 27 1 2 | 78 54 | (+) 17986 | -0.007351 | | 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | 0.022781 | | 6 1 7 1 | 10 27 1 2 | 79 54 | (-) 17987 | -0.009788 | | 2 2 3 2 | 6 3 1 1 | 37 57 | (+) 18197 | 0.008773 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.011893 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.011890 | | 8 1 1 5 | 1 8 1 1 | 1 94 | (-) 46653 | 0.005678 | | 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.013210 | | 7 1 2 5 | 9 7 1 1 | 25 93 | (-) 46593 | 0.014963 | | 7 1 2 5 | 11 7 1 1 | 27 93 | (-) 46595 | 0.010789 | | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.018476 | | 7 1 2 5 | 9 8 1 1 | 25 94 | (-) 46677 | 0.013325 | | 7 1 2 5 | 10 8 1 1 | 26 94 | (-) 46678 | 0.011365 | | 7 1 2 5 | 12 8 1 1 | 28 94 | (-) 46680 | -0.006058 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.014522 | | 6 1 3 5 | 9 8 1 1 | 40 94 | (+) 46692 | -0.010818 | | 6 1 3 5 | 9 8 1 1 | 40 94 | (-) 46692 | 0.011681 | | 6 1 3 5 | 10 8 1 1 | 41 94 | (+) 46693 | -0.008478 | | 6 1 3 5 | 10 8 1 1 | 41 94 | (-) 46693 | 0.009706 | | 4 1 5 5 | 5 7 1 1 | 51 93 | (-) 46619 | 0.014556 | | 4 1 5 5 | 6 7 1 1 | 52 93 | (-) 46620 | -0.006632 | | 3 1 6 5 | 12 7 1 1 | 66 93 | (-) 46634 | 0.011728 | | 3 1 6 5 | 13 7 1 1 | 67 93 | (-) 46635 | -0.005397 | | 2 1 7 5 | 10 6 1 1 | 79 92 | (-) 46563 | 0.005272 | | 2 1 7 5 | 12 6 1 1 | 81 92 | (-) 46565 | -0.011781 | | 2 1 7 5 | 12 7 1 1 | 81 93 | (+) 46649 | -0.010581 | | 2 1 7 5 | 12 7 1 1 | 81 93 | (-) 46649 | 0.013246 | | 8 2 1 6 | 4 6 2 1 | 12 119 | (-) 48764 | 0.011728 | | 8 2 1 6 | 5 6 2 1 | 13 119 | (-) 48765 | -0.005397 | | 8 2 1 6 | 1 7 1 1 | 1 120 | (-) 48837 | 0.013324 | | 8 2 1 6 | 2 7 1 1 | 2 120 | (-) 48838 | 0.011364 | | 8 2 1 6 | 4 7 1 1 | 4 120 | (-) 48840 | -0.006058 | | 7 2 2 6 | 11 6 1 1 | 27 119 | (-) 48779 | 0.014556 | | 7 2 2 6 | 12 6 1 1 | 28 119 | (-) 48780 | -0.006631 | | 7 2 2 6 | 3 10 1 1 | 19 123 | (+) 49107 | 0.008477 | | 6 2 3 6 | 9 5 1 1 | 40 118 | (-) 48708 | 0.005272 | | 6 2 3 6 | 11 5 1 1 | 42 118 | (-) 48710 | -0.011780 | | 6 2 3 6 | 11 6 1 1 | 42 119 | (+) 48794 | -0.010581 | | 6 2 3 6 | 11 6 1 1 | 42 119 | (-) 48794 | 0.013245 | | 6 2 3 6 | 15 6 1 1 | 46 119 | (-) 48798 | 0.005678 | | 6 2 3 6 | 13 8 1 1 | 44 121 | (+) 48964 | 0.010817 | | 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.013209 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.014523 | | 2 2 7 6 | 1 5 1 1 | 70 118 | (-) 48738 | 0.014962 | | 2 2 7 6 | 3 5 1 1 | 72 118 | (-) 48740 | 0.010788 | | 2 2 7 6 | 1 6 1 1 | 70 119 | (-) 48822 | 0.011680 | | 2 2 7 6 | 2 6 1 1 | 71 119 | (-) 48823 | 0.009705 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.018473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.005127 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5710869666 15.5400668657 2 0.5942224996 16.1696167421 3 0.9989758020 27.1835143657 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.212568057262359 @@ 5 2 -198.189432524298155 @@ 5 3 -197.784679221830856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8225 % Double Excitation Contribution : 3.1775 % ||T1||/||T2|| : 5.5201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.694035 | | 3 7 | 1 1 | 129 | | 0.694035 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.037776 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.047451 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.048708 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.047451 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.037776 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.048708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4803 % Double Excitation Contribution : 3.5197 % ||T1||/||T2|| : 5.2356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.692554 | | 3 7 | 1 1 | 129 | | 0.692554 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.039192 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048297 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.039297 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.049396 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.039297 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048297 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.039192 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.049396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2034 % Double Excitation Contribution : 3.7966 % ||T1||/||T2|| : 5.0338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.965700 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.061860 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.061860 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.055759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196167 Printed all double excitations greater than 0.038970 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5423105913 14.7570218618 2 0.5612678169 15.2728742095 3 0.9794838280 26.6531107701 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.241344432542064 @@ 5 2 -198.222387207002242 @@ 5 3 -197.804171195907657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0208 % Double Excitation Contribution (+/-): 0.3527 % / 0.6265 % ||T1||/||T2|| : 10.0560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.697605 | | 3 7 | 1 1 | 129 | | 0.697605 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.021525 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.021525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9313 % Double Excitation Contribution (+/-): 0.3341 % / 0.7346 % ||T1||/||T2|| : 9.6215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.700624 | | 3 7 | 1 1 | 129 | | -0.700624 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.022067 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.022067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7177 % Double Excitation Contribution (+/-): 0.4655 % / 0.8168 % ||T1||/||T2|| : 8.7741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.968122 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.026805 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.030424 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.026805 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.030424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022648 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5032338371 13.6936892890 2 0.6649140103 18.0932305996 3 1.0734371254 29.2097100440 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.280421186763533 @@ 6 2 -198.118741013615931 @@ 6 3 -197.710217898487173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7871 % Double Excitation Contribution : 3.2129 % ||T1||/||T2|| : 5.4886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.966419 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.064067 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.052510 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.036463 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.040339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5098 % Double Excitation Contribution : 3.4902 % ||T1||/||T2|| : 5.2585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.963509 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.070090 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.059637 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.041545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196479 Printed all double excitations greater than 0.037364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6346 % Double Excitation Contribution : 5.3654 % ||T1||/||T2|| : 4.1997 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 | 31 | | 0.961460 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.059457 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.048163 | | 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.073886 | | 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.065322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194561 Printed all double excitations greater than 0.046327 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4891165683 13.3095388638 2 0.6621110175 18.0169572878 3 1.0618494674 28.8943938309 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.294538455557699 @@ 6 2 -198.121544006335483 @@ 6 3 -197.721805556458463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9397 % Double Excitation Contribution (+/-): 0.3411 % / 0.7191 % ||T1||/||T2|| : 9.6600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.979516 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.028761 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.022625 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.026300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8043 % Double Excitation Contribution (+/-): 0.3787 % / 0.8170 % ||T1||/||T2|| : 9.0903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.978604 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.033296 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.026962 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.030127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0927 % Double Excitation Contribution (+/-): 0.6158 % / 1.2916 % ||T1||/||T2|| : 7.1714 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 | 31 | | 0.969627 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.029079 | | 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.036362 | | 1 1 6 1 | 15 11 1 2 | 96 38 | (+) 20976 | -0.029107 | | 1 1 6 1 | 15 11 1 2 | 96 38 | (-) 20976 | 0.032273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027621 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5032338371 13.6936892890 2 0.6649140103 18.0932305996 3 1.0734371254 29.2097100440 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.280421186763533 @@ 7 2 -198.118741013615960 @@ 7 3 -197.710217898487173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7871 % Double Excitation Contribution : 3.2129 % ||T1||/||T2|| : 5.4886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.966419 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.036463 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.064067 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.040339 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.052510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5098 % Double Excitation Contribution : 3.4902 % ||T1||/||T2|| : 5.2585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.963509 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.059637 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.070090 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.041545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196479 Printed all double excitations greater than 0.037364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6346 % Double Excitation Contribution : 5.3654 % ||T1||/||T2|| : 4.1997 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 | 39 | | 0.961460 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.048163 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.059457 | | 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.065322 | | 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.073886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194561 Printed all double excitations greater than 0.046327 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4891165683 13.3095388638 2 0.6621110175 18.0169572878 3 1.0618494674 28.8943938309 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.294538455557699 @@ 7 2 -198.121544006335483 @@ 7 3 -197.721805556458492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9397 % Double Excitation Contribution (+/-): 0.3411 % / 0.7191 % ||T1||/||T2|| : 9.6600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.979516 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.022625 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.028761 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.026300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8043 % Double Excitation Contribution (+/-): 0.3787 % / 0.8170 % ||T1||/||T2|| : 9.0903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.978604 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.026962 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.030127 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.033296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0927 % Double Excitation Contribution (+/-): 0.6158 % / 1.2916 % ||T1||/||T2|| : 7.1714 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 | 39 | | 0.969627 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.029079 | | 5 1 3 1 | 19 21 1 2 | 57 48 | (+) 31841 | -0.029107 | | 5 1 3 1 | 19 21 1 2 | 57 48 | (-) 31841 | 0.032273 | | 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.036362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027621 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5710864915 15.5400539369 2 0.5750016271 15.6465901972 3 1.3377256854 36.4013675927 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.212568532385802 @@ 8 2 -198.208653396739720 @@ 8 3 -197.445929338479118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8225 % Double Excitation Contribution : 3.1775 % ||T1||/||T2|| : 5.5200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694034 | | 3 6 | 1 1 | 55 | | 0.694036 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.045098 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.041396 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.045096 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.041394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9078 % Double Excitation Contribution : 3.0922 % ||T1||/||T2|| : 5.5982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.694204 | | 3 6 | 1 1 | 55 | | 0.694235 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.045028 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.039838 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.045025 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.039836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0314 % Double Excitation Contribution : 4.9686 % ||T1||/||T2|| : 4.3734 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 | 32 | | 0.687290 | | 7 2 | 1 1 | 17 | | 0.687274 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | -0.049783 | | 4 1 5 1 | 2 2 1 2 | 48 29 | 41324 | -0.046122 | | 3 1 6 1 | 9 27 1 2 | 63 54 | 43439 | -0.046126 | | 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | -0.049787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194968 Printed all double excitations greater than 0.044581 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5612672958 15.2728600305 2 0.5761608454 15.6781341298 3 1.3304525528 36.2034555869 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.222387728069975 @@ 8 2 -198.207494178509364 @@ 8 3 -197.453202471087479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9313 % Double Excitation Contribution (+/-): 0.3341 % / 0.7346 % ||T1||/||T2|| : 9.6215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700622 | | 3 6 | 1 1 | 55 | | 0.700626 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.021657 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8659 % Double Excitation Contribution (+/-): 0.3531 % / 0.7810 % ||T1||/||T2|| : 9.3368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.701236 | | 3 6 | 1 1 | 55 | | 0.701239 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.022017 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.022016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3190 % Double Excitation Contribution (+/-): 0.5008 % / 1.1801 % ||T1||/||T2|| : 7.6479 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 | 32 | | 0.698139 | | 7 2 | 1 1 | 17 | | 0.698134 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.005262 | | 6 4 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.005262 | | 7 4 3 1 | 9 2 1 1 | 80 2 | (+) 223 | 0.005771 | | 7 4 3 1 | 9 2 1 1 | 80 2 | (-) 223 | 0.011722 | | 1 4 5 1 | 9 2 1 1 | 95 2 | (+) 238 | 0.005771 | | 1 4 5 1 | 9 2 1 1 | 95 2 | (-) 238 | 0.011723 | | 5 3 1 2 | 1 3 1 1 | 1 19 | (+) 2575 | -0.015183 | | 5 3 1 2 | 1 3 1 1 | 1 19 | (-) 2575 | -0.014786 | | 5 3 1 2 | 16 3 1 1 | 16 19 | (+) 2590 | -0.015183 | | 5 3 1 2 | 16 3 1 1 | 16 19 | (-) 2590 | -0.014786 | | 5 3 1 2 | 26 4 1 1 | 26 20 | (+) 2743 | -0.009684 | | 5 3 1 2 | 26 4 1 1 | 26 20 | (-) 2743 | -0.010778 | | 5 3 1 2 | 13 4 2 1 | 41 20 | (+) 2758 | -0.009684 | | 5 3 1 2 | 13 4 2 1 | 41 20 | (-) 2758 | -0.010779 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.013471 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.013187 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.013471 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.013187 | | 5 2 1 3 | 12 3 2 1 | 40 34 | (+) 4759 | 0.008071 | | 5 2 1 3 | 12 3 2 1 | 40 34 | (-) 4759 | -0.012884 | | 5 2 1 3 | 27 3 2 1 | 55 34 | (-) 4774 | -0.010021 | | 5 2 1 3 | 13 12 1 1 | 13 43 | (-) 6019 | -0.010020 | | 5 2 1 3 | 28 12 1 1 | 28 43 | (-) 6034 | -0.012884 | | 1 2 5 3 | 11 12 1 1 | 97 43 | (-) 6103 | 0.005463 | | 1 2 5 3 | 26 12 1 1 | 112 43 | (-) 6118 | 0.006707 | | 2 2 6 3 | 11 3 1 1 | 124 34 | (-) 4843 | 0.006707 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.014623 | | 2 2 6 3 | 7 11 1 1 | 120 42 | (+) 5983 | 0.007835 | | 3 2 7 3 | 11 3 1 1 | 139 34 | (-) 4858 | 0.005463 | | 5 8 1 5 | 1 6 1 1 | 1 52 | (+) 7294 | -0.010578 | | 5 8 1 5 | 1 6 1 1 | 1 52 | (-) 7294 | -0.013306 | | 5 8 1 5 | 8 8 2 1 | 36 54 | (-) 7615 | -0.005715 | | 5 8 1 5 | 23 8 2 1 | 51 54 | (-) 7630 | -0.005715 | | 3 8 7 5 | 1 5 1 1 | 129 51 | (+) 7279 | -0.010578 | | 3 8 7 5 | 1 5 1 1 | 129 51 | (-) 7279 | -0.013306 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.005376 | | 5 7 1 6 | 22 14 2 1 | 50 68 | (-) 9631 | -0.013204 | | 5 7 1 6 | 6 15 1 1 | 6 69 | (+) 9730 | -0.008536 | | 5 7 1 6 | 6 15 1 1 | 6 69 | (-) 9730 | -0.009708 | | 6 7 2 6 | 9 14 1 1 | 65 68 | (+) 9646 | -0.010959 | | 6 7 2 6 | 9 14 1 1 | 65 68 | (-) 9646 | -0.011485 | | 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | -0.020989 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.016749 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (-) 9562 | -0.016998 | | 3 7 7 6 | 6 14 1 1 | 134 68 | (-) 9715 | -0.011392 | | 5 6 1 7 | 16 1 1 1 | 16 70 | (-) 9883 | 0.006018 | | 5 6 1 7 | 23 8 1 1 | 23 77 | (-) 10891 | -0.011484 | | 5 6 1 7 | 10 8 2 1 | 38 77 | (-) 10906 | -0.013204 | | 5 6 1 7 | 4 10 1 1 | 4 79 | (-) 11158 | 0.006019 | | 7 6 3 7 | 11 7 1 1 | 82 76 | (-) 10807 | -0.016999 | | 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | -0.020988 | | 1 6 5 7 | 21 8 1 1 | 107 77 | (-) 10975 | -0.009708 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.005376 | | 2 6 6 7 | 9 8 1 1 | 122 77 | (-) 10990 | -0.011392 | | 1 3 6 1 | 10 1 1 1 | 91 1 | (-) 12103 | -0.005958 | | 8 4 3 2 | 8 1 1 1 | 66 31 | (+) 15558 | 0.007492 | | 8 4 3 2 | 8 3 1 1 | 66 33 | (+) 15790 | -0.005360 | | 4 2 6 1 | 2 1 1 1 | 83 1 | (-) 25551 | -0.005958 | | 5 1 3 2 | 28 9 1 1 | 66 39 | (+) 29942 | 0.007492 | | 5 1 3 2 | 28 11 1 1 | 66 41 | (+) 30174 | -0.005360 | | 8 1 1 1 | 5 2 1 2 | 5 29 | (-) 41281 | 0.010278 | | 8 1 1 1 | 7 2 1 2 | 7 29 | (-) 41283 | -0.008500 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.014623 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (-) 43381 | 0.014048 | | 8 1 1 1 | 7 27 1 2 | 7 54 | (+) 43383 | -0.007835 | | 8 1 1 1 | 7 27 1 2 | 7 54 | (-) 43383 | 0.006773 | | 7 1 2 1 | 4 27 1 2 | 20 54 | (-) 43396 | 0.015189 | | 7 1 2 1 | 6 27 1 2 | 22 54 | (-) 43398 | 0.006958 | | 6 1 3 1 | 1 1 1 2 | 32 28 | (+) 41224 | -0.009366 | | 6 1 3 1 | 1 1 1 2 | 32 28 | (-) 41224 | 0.010919 | | 6 1 3 1 | 2 1 1 2 | 33 28 | (+) 41225 | -0.007054 | | 6 1 3 1 | 2 1 1 2 | 33 28 | (-) 41225 | 0.009041 | | 6 1 3 1 | 5 1 1 2 | 36 28 | (+) 41228 | -0.006956 | | 6 1 3 1 | 5 1 1 2 | 36 28 | (-) 41228 | 0.007571 | | 6 1 3 1 | 2 2 1 2 | 33 29 | (-) 41309 | 0.022288 | | 6 1 3 1 | 3 2 1 2 | 34 29 | (-) 41310 | -0.010230 | | 6 1 3 1 | 4 27 1 2 | 35 54 | (-) 43411 | 0.010278 | | 6 1 3 1 | 6 27 1 2 | 37 54 | (-) 43413 | -0.008500 | | 4 1 5 1 | 2 2 1 2 | 48 29 | (-) 41324 | 0.020431 | | 4 1 5 1 | 3 2 1 2 | 49 29 | (+) 41325 | 0.011153 | | 4 1 5 1 | 3 2 1 2 | 49 29 | (-) 41325 | -0.009189 | | 3 1 6 1 | 5 1 1 2 | 59 28 | (-) 41251 | 0.015189 | | 3 1 6 1 | 7 1 1 2 | 61 28 | (-) 41253 | 0.006958 | | 3 1 6 1 | 8 26 1 2 | 62 53 | (+) 43354 | -0.009366 | | 3 1 6 1 | 8 26 1 2 | 62 53 | (-) 43354 | 0.010919 | | 3 1 6 1 | 9 26 1 2 | 63 53 | (+) 43355 | -0.007054 | | 3 1 6 1 | 9 26 1 2 | 63 53 | (-) 43355 | 0.009041 | | 3 1 6 1 | 12 26 1 2 | 66 53 | (+) 43358 | -0.006956 | | 3 1 6 1 | 12 26 1 2 | 66 53 | (-) 43358 | 0.007572 | | 3 1 6 1 | 9 27 1 2 | 63 54 | (-) 43439 | 0.020432 | | 3 1 6 1 | 10 27 1 2 | 64 54 | (+) 43440 | 0.011154 | | 3 1 6 1 | 10 27 1 2 | 64 54 | (-) 43440 | -0.009189 | | 2 1 7 1 | 5 1 1 2 | 74 28 | (-) 41266 | 0.014048 | | 2 1 7 1 | 7 1 1 2 | 76 28 | (-) 41268 | 0.006773 | | 2 1 7 1 | 9 27 1 2 | 78 54 | (+) 43454 | -0.008071 | | 2 1 7 1 | 9 27 1 2 | 78 54 | (-) 43454 | 0.022288 | | 2 1 7 1 | 10 27 1 2 | 79 54 | (-) 43455 | -0.010230 | | 8 5 1 5 | 8 13 2 1 | 16 97 | (+) 47004 | 0.008536 | | 6 5 3 5 | 11 11 1 1 | 42 95 | (+) 46862 | 0.010959 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.005186 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -198.7836550238699829 Iter. 1: Coupled cluster CCSD energy : -198.7803653007183584 Iter. 2: Coupled cluster CCSD energy : -198.7848203696956375 Iter. 3: Coupled cluster CCSD energy : -198.7852623594699537 Iter. 4: Coupled cluster CCSD energy : -198.7852360808164462 Iter. 5: Coupled cluster CCSD energy : -198.7852523590740077 Iter. 6: Coupled cluster CCSD energy : -198.7852518337296885 Iter. 7: Coupled cluster CCSD energy : -198.7852515062491818 Iter. 8: Coupled cluster CCSD energy : -198.7852514763952456 Iter. 9: Coupled cluster CCSD energy : -198.7852514542114477 Iter. 10: Coupled cluster CCSD energy : -198.7852514521342187 CCSD energy converged to within 0.10D-07 is -198.785251452134 Final 2-norm of the CC vector function: 1.74152861D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.2536794596 Total RSTAR energy: -198.7836550239 Total CCSD energy: -198.7852514521 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7731029374 21.0372010626 2 0.8487424916 23.0954580353 3 1.0533094309 28.6620076162 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.012148514765698 @@ 1 2 -197.936508960493967 @@ 1 3 -197.731942021233237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2442 % Double Excitation Contribution : 2.7558 % ||T1||/||T2|| : 5.9403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.693736 | | 7 7 | 1 1 | 128 | | -0.693736 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.033398 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.033398 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.048368 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.048368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197225 Printed all double excitations greater than 0.033201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8076 % Double Excitation Contribution : 3.1924 % ||T1||/||T2|| : 5.5068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.679949 | | 7 7 | 1 1 | 128 | | 0.679949 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.047150 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.070902 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.047150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196782 Printed all double excitations greater than 0.035735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5539 % Double Excitation Contribution : 3.4461 % ||T1||/||T2|| : 5.2932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.947144 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.043783 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.048043 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.048043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037127 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7359950056 20.0274428746 2 0.7585675561 20.6416732188 3 0.9967351038 27.1225418637 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.049256446512516 @@ 1 2 -198.026683896014390 @@ 1 3 -197.788516348384206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1927 % Double Excitation Contribution (+/-): 0.3660 % / 0.4413 % ||T1||/||T2|| : 11.0847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.687910 | | 7 7 | 1 1 | 128 | | 0.687910 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.031459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.017970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0687 % Double Excitation Contribution (+/-): 0.2377 % / 0.6936 % ||T1||/||T2|| : 10.3142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.697574 | | 7 7 | 1 1 | 128 | | 0.697574 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.037858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9514 % Double Excitation Contribution (+/-): 0.3045 % / 0.7441 % ||T1||/||T2|| : 9.7141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.956721 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.024676 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.024676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020480 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5121327350 13.9358406186 2 0.9319807745 25.3604869301 3 1.0794466574 29.3732377281 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.273118717134963 @@ 2 2 -197.853270677674288 @@ 2 3 -197.705804794754556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6683 % Double Excitation Contribution : 3.3317 % ||T1||/||T2|| : 5.3866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.975428 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.055804 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.039453 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.044221 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.071048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4139 % Double Excitation Contribution : 2.5861 % ||T1||/||T2|| : 6.1375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.757384 | | 5 6 | 3 1 | 83 | | -0.596653 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.010503 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 2359 | 0.008285 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.012825 | | 5 1 6 1 | 26 13 1 2 | 106 40 | 4630 | -0.010359 | | 5 1 6 1 | 27 13 1 2 | 107 40 | 4631 | 0.008073 | | 8 1 7 1 | 8 24 1 1 | 116 24 | 2784 | 0.006551 | | 4 3 3 3 | 3 2 1 1 | 60 71 | 8180 | 0.010359 | | 4 3 3 3 | 4 2 1 1 | 61 71 | 8181 | -0.008073 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.016056 | | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.028792 | | 2 5 1 5 | 1 17 2 1 | 16 101 | 11616 | 0.011210 | | 2 5 1 5 | 2 17 2 1 | 17 101 | 11617 | -0.006607 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.017760 | | 2 5 1 5 | 14 18 1 1 | 14 102 | 11730 | 0.015774 | | 2 5 1 5 | 15 18 1 1 | 15 102 | 11731 | -0.008101 | | 2 5 1 5 | 8 20 1 1 | 8 104 | 11956 | -0.009945 | | 2 5 1 5 | 9 20 1 1 | 9 104 | 11957 | -0.009618 | | 2 5 1 5 | 12 20 1 1 | 12 104 | 11960 | -0.011344 | | 2 5 1 5 | 3 22 1 1 | 3 106 | 12183 | -0.008015 | | 2 5 1 5 | 4 22 1 1 | 4 106 | 12184 | 0.006590 | | 2 5 1 5 | 14 24 2 1 | 29 108 | 12441 | 0.007261 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.010574 | | 1 5 2 5 | 16 16 1 1 | 46 100 | 11530 | -0.008775 | | 1 5 2 5 | 20 16 1 1 | 50 100 | 11534 | -0.006998 | | 1 5 2 5 | 1 17 1 1 | 31 101 | 11631 | 0.008932 | | 1 5 2 5 | 18 17 1 1 | 48 101 | 11648 | 0.007459 | | 1 5 2 5 | 11 18 1 1 | 41 102 | 11757 | -0.014229 | | 1 5 2 5 | 12 18 1 1 | 42 102 | 11758 | 0.009577 | | 1 5 2 5 | 26 18 1 1 | 56 102 | 11772 | -0.012575 | | 1 5 2 5 | 27 18 1 1 | 57 102 | 11773 | 0.006522 | | 1 5 2 5 | 10 19 1 1 | 40 103 | 11872 | -0.010410 | | 1 5 2 5 | 11 19 1 1 | 41 103 | 11873 | 0.008355 | | 1 5 2 5 | 5 20 1 1 | 35 104 | 11983 | -0.010310 | | 1 5 2 5 | 7 20 1 1 | 37 104 | 11985 | -0.008175 | | 1 5 2 5 | 20 20 1 1 | 50 104 | 11998 | -0.012057 | | 1 5 2 5 | 22 20 1 1 | 52 104 | 12000 | -0.008640 | | 1 5 2 5 | 24 25 1 1 | 54 109 | 12582 | -0.007024 | | 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.010525 | | 4 5 3 5 | 8 20 1 1 | 65 104 | 12013 | -0.008921 | | 6 5 5 5 | 13 15 1 1 | 78 99 | 11446 | -0.008382 | | 6 5 5 5 | 8 16 1 1 | 73 100 | 11557 | -0.018808 | | 6 5 5 5 | 10 16 1 1 | 75 100 | 11559 | -0.010382 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.023847 | | 5 5 6 5 | 26 15 1 1 | 106 99 | 11474 | -0.008699 | | 5 5 6 5 | 8 16 1 1 | 88 100 | 11572 | -0.011394 | | 5 5 6 5 | 10 16 1 1 | 90 100 | 11574 | -0.007189 | | 5 5 6 5 | 23 16 1 1 | 103 100 | 11587 | -0.011878 | | 5 5 6 5 | 25 16 1 1 | 105 100 | 11589 | 0.017306 | | 5 5 6 5 | 20 19 1 1 | 100 103 | 11932 | 0.006593 | | 5 5 6 5 | 13 20 1 1 | 93 104 | 12041 | -0.016890 | | 5 5 6 5 | 14 20 1 1 | 94 104 | 12042 | 0.012925 | | 5 5 6 5 | 28 20 1 1 | 108 104 | 12056 | -0.015735 | | 8 5 7 5 | 6 17 1 1 | 114 101 | 11714 | -0.011354 | | 8 5 7 5 | 1 20 1 1 | 109 104 | 12057 | 0.010778 | | 2 7 1 7 | 5 8 2 1 | 20 135 | 15564 | 0.007024 | | 8 7 7 7 | 2 6 1 1 | 110 133 | 15422 | 0.010410 | | 8 7 7 7 | 3 6 1 1 | 111 133 | 15423 | -0.008355 | | 8 7 5 5 | 7 11 1 1 | 53 76 | 22825 | 0.008159 | | 8 7 5 5 | 8 11 1 1 | 54 76 | 22826 | -0.006756 | | 6 5 1 1 | 11 11 2 2 | 26 39 | 30650 | -0.007005 | | 6 5 1 1 | 13 11 2 2 | 28 39 | 30652 | 0.019049 | | 6 5 1 1 | 15 11 2 2 | 30 39 | 30654 | 0.007106 | | 6 5 1 1 | 8 12 2 2 | 23 40 | 30763 | -0.018797 | | 6 5 1 1 | 9 12 2 2 | 24 40 | 30764 | -0.015291 | | 6 5 1 1 | 10 12 2 2 | 25 40 | 30765 | -0.015690 | | 6 5 1 1 | 12 12 2 2 | 27 40 | 30767 | 0.009643 | | 6 5 1 1 | 8 13 1 2 | 8 41 | 30864 | 0.011767 | | 6 5 1 1 | 8 13 2 2 | 23 41 | 30879 | 0.011631 | | 5 5 2 1 | 1 11 1 2 | 31 39 | 30655 | 0.006481 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.016268 | | 5 5 2 1 | 26 11 1 2 | 56 39 | 30680 | -0.019318 | | 5 5 2 1 | 28 11 1 2 | 58 39 | 30682 | -0.014762 | | 5 5 2 1 | 8 12 1 2 | 38 40 | 30778 | -0.013859 | | 5 5 2 1 | 9 12 1 2 | 39 40 | 30779 | -0.012514 | | 5 5 2 1 | 10 12 1 2 | 40 40 | 30780 | -0.012376 | | 5 5 2 1 | 12 12 1 2 | 42 40 | 30782 | 0.007218 | | 5 5 2 1 | 24 12 1 2 | 54 40 | 30794 | 0.011407 | | 5 5 2 1 | 25 12 1 2 | 55 40 | 30795 | -0.021208 | | 5 5 2 1 | 27 12 1 2 | 57 40 | 30797 | -0.007119 | | 5 5 2 1 | 20 13 1 2 | 50 41 | 30906 | 0.009917 | | 5 5 2 1 | 21 13 1 2 | 51 41 | 30907 | 0.015925 | | 5 5 2 1 | 22 13 1 2 | 52 41 | 30908 | 0.008966 | | 5 5 2 1 | 24 13 1 2 | 54 41 | 30910 | -0.009086 | | 8 5 3 1 | 7 13 1 2 | 65 41 | 30921 | 0.012532 | | 8 5 3 1 | 8 13 1 2 | 66 41 | 30922 | 0.011408 | | 2 5 5 1 | 1 13 1 2 | 67 41 | 30923 | 0.009750 | | 1 5 6 1 | 1 11 1 2 | 82 39 | 30706 | -0.016650 | | 1 5 6 1 | 2 11 1 2 | 83 39 | 30707 | 0.010224 | | 1 5 6 1 | 16 11 1 2 | 97 39 | 30721 | -0.012114 | | 1 5 6 1 | 17 11 1 2 | 98 39 | 30722 | 0.007161 | | 1 5 6 1 | 1 12 1 2 | 82 40 | 30822 | -0.011853 | | 1 5 6 1 | 2 12 1 2 | 83 40 | 30823 | 0.014424 | | 1 5 6 1 | 4 12 1 2 | 85 40 | 30825 | 0.011028 | | 4 5 7 1 | 4 11 1 2 | 112 39 | 30736 | -0.014642 | | 4 5 7 1 | 8 11 1 2 | 116 39 | 30740 | -0.007966 | | 4 5 7 1 | 1 12 1 2 | 109 40 | 30849 | 0.016374 | | 4 5 7 1 | 2 12 1 2 | 110 40 | 30850 | -0.008442 | | 1 7 6 3 | 18 12 1 1 | 99 83 | 35827 | -0.007504 | | 6 1 1 5 | 14 15 1 1 | 14 101 | 37830 | -0.009068 | | 6 1 1 5 | 8 17 1 1 | 8 103 | 38056 | -0.009063 | | 6 1 1 5 | 1 22 1 1 | 1 108 | 38629 | -0.007261 | | 6 1 1 5 | 1 22 2 1 | 16 108 | 38644 | -0.007612 | | 5 1 2 5 | 2 21 1 1 | 32 107 | 38544 | 0.010458 | | 5 1 2 5 | 3 21 1 1 | 33 107 | 38545 | -0.013559 | | 5 1 2 5 | 21 27 1 1 | 51 113 | 39259 | -0.008546 | | 5 1 2 5 | 22 27 1 1 | 52 113 | 39260 | 0.007936 | | 5 1 2 5 | 24 27 1 1 | 54 113 | 39262 | 0.006629 | | 8 1 3 5 | 5 19 1 1 | 63 105 | 38343 | 0.008490 | | 2 1 5 5 | 1 17 1 1 | 67 103 | 38115 | -0.007148 | | 2 1 5 5 | 12 19 1 1 | 78 105 | 38358 | 0.007707 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.017670 | | 1 1 6 5 | 17 15 1 1 | 98 101 | 37914 | -0.012608 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.008013 | | 4 1 7 5 | 5 15 1 1 | 113 101 | 37929 | -0.010606 | | 5 3 2 7 | 16 6 1 1 | 46 134 | 41690 | 0.007148 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.009667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197397 Printed all double excitations greater than 0.006432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1843 % Double Excitation Contribution : 4.8157 % ||T1||/||T2|| : 4.4458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.800855 | | 2 1 | 1 2 | 16 | | 0.489735 | | 5 6 | 3 1 | 83 | | -0.196203 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.051594 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.069782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195125 Printed all double excitations greater than 0.043890 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4937114332 13.4345714977 2 0.8747518123 23.8032076522 3 1.0467998081 28.4848717687 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.291540018932011 @@ 2 2 -197.910499639859722 @@ 2 3 -197.738451644050087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9518 % Double Excitation Contribution (+/-): 0.2948 % / 0.7534 % ||T1||/||T2|| : 9.7162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.978386 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.023017 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.027918 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.032330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1991 % Double Excitation Contribution (+/-): 0.1969 % / 0.6041 % ||T1||/||T2|| : 11.1289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.712387 | | 5 6 | 3 1 | 83 | | -0.651788 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.004839 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 2359 | 0.004505 | | 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.004673 | | 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.006184 | | 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.004820 | | 5 1 6 1 | 16 11 1 2 | 96 38 | (-) 4388 | -0.003815 | | 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.004864 | | 5 1 6 1 | 27 13 1 2 | 107 40 | (-) 4631 | 0.004554 | | 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.004864 | | 4 3 3 3 | 4 2 1 1 | 61 71 | (-) 8181 | -0.004554 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.006699 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.010656 | | 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.003947 | | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.012025 | | 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.006384 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.004081 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.007092 | | 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.004697 | | 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | 0.005878 | | 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | 0.004843 | | 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | 0.005789 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.004443 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.006900 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.004803 | | 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | -0.003934 | | 1 5 2 5 | 1 17 1 1 | 31 101 | (-) 11631 | -0.003680 | | 1 5 2 5 | 11 18 1 1 | 41 102 | (-) 11757 | -0.004090 | | 1 5 2 5 | 26 18 1 1 | 56 102 | (+) 11772 | -0.004136 | | 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.006598 | | 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | -0.004889 | | 1 5 2 5 | 11 19 1 1 | 41 103 | (-) 11873 | 0.004587 | | 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | -0.006300 | | 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | 0.006009 | | 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | -0.004434 | | 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | 0.004317 | | 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | -0.005261 | | 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | 0.006192 | | 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | 0.004411 | | 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.004680 | | 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.006696 | | 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | -0.004773 | | 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | 0.004349 | | 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.003893 | | 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.003743 | | 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.008492 | | 6 5 5 5 | 8 16 1 1 | 73 100 | (-) 11557 | 0.005846 | | 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.007613 | | 6 5 5 5 | 10 16 1 1 | 75 100 | (-) 11559 | 0.003888 | | 6 5 5 5 | 10 17 1 1 | 75 101 | (+) 11675 | -0.003974 | | 6 5 5 5 | 12 17 1 1 | 77 101 | (+) 11677 | 0.003973 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.006816 | | 5 5 6 5 | 8 16 1 1 | 88 100 | (-) 11572 | 0.004589 | | 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.005059 | | 5 5 6 5 | 25 16 1 1 | 105 100 | (-) 11589 | -0.005195 | | 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.008172 | | 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.004371 | | 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.006175 | | 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.006443 | | 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | 0.004758 | | 5 5 6 5 | 14 20 1 1 | 94 104 | (-) 12042 | -0.003780 | | 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | -0.007003 | | 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | 0.008090 | | 8 5 7 5 | 6 17 1 1 | 114 101 | (+) 11714 | -0.003724 | | 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.005825 | | 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | 0.004290 | | 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | -0.005459 | | 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.004889 | | 8 7 7 7 | 3 6 1 1 | 111 133 | (-) 15423 | -0.004587 | | 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.004014 | | 4 3 1 1 | 7 9 2 2 | 15 24 | (+) 18419 | -0.004540 | | 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.005729 | | 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.006031 | | 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.004725 | | 6 3 7 1 | 10 11 1 2 | 79 26 | (+) 18651 | -0.004355 | | 4 7 1 5 | 3 13 1 1 | 3 78 | (-) 22943 | -0.004057 | | 8 7 5 5 | 7 11 1 1 | 53 76 | (-) 22825 | -0.003915 | | 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.008564 | | 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007451 | | 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.009592 | | 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.006900 | | 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.008117 | | 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004360 | | 6 5 1 1 | 8 13 1 2 | 8 41 | (+) 30864 | 0.004814 | | 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.006381 | | 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.008173 | | 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | 0.004411 | | 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.006687 | | 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008216 | | 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | 0.006744 | | 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.006726 | | 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.005746 | | 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.005842 | | 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.004026 | | 5 5 2 1 | 25 12 1 2 | 55 40 | (-) 30795 | 0.005324 | | 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.013108 | | 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.006206 | | 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.009119 | | 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.006822 | | 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.006202 | | 2 5 5 1 | 1 13 1 2 | 67 41 | (-) 30923 | -0.005396 | | 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.007311 | | 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.004501 | | 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.004456 | | 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.005850 | | 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.007377 | | 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.008733 | | 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | -0.006285 | | 1 5 6 1 | 23 15 1 2 | 104 43 | (-) 31192 | -0.003790 | | 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.007167 | | 4 5 7 1 | 8 11 1 2 | 116 39 | (-) 30740 | 0.003796 | | 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.007510 | | 4 5 7 1 | 2 12 1 2 | 110 40 | (-) 30850 | 0.004016 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.007350 | | 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.009447 | | 6 1 1 5 | 8 20 1 1 | 8 106 | (-) 38404 | 0.003680 | | 6 1 1 5 | 1 22 1 1 | 1 108 | (-) 38629 | 0.003728 | | 6 1 1 5 | 1 22 2 1 | 16 108 | (+) 38644 | -0.003862 | | 6 1 1 5 | 1 22 2 1 | 16 108 | (-) 38644 | 0.003660 | | 5 1 2 5 | 3 21 1 1 | 33 107 | (-) 38545 | 0.004301 | | 2 1 5 5 | 12 19 1 1 | 78 105 | (-) 38358 | -0.003732 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.004549 | | 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.003798 | | 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.005048 | | 8 3 1 5 | 5 10 1 1 | 5 76 | (-) 49109 | 0.005227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.003580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6636 % Double Excitation Contribution (+/-): 0.3384 % / 0.9979 % ||T1||/||T2|| : 8.5925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.750046 | | 2 1 | 1 2 | 16 | | 0.444000 | | 5 6 | 3 1 | 83 | | -0.365728 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.028993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023120 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5121327350 13.9358406186 2 0.9319807745 25.3604869301 3 1.0794466574 29.3732377281 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.273118717134935 @@ 3 2 -197.853270677674288 @@ 3 3 -197.705804794754670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6683 % Double Excitation Contribution : 3.3317 % ||T1||/||T2|| : 5.3866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.975428 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.039453 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.044221 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.055804 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.071048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4139 % Double Excitation Contribution : 2.5861 % ||T1||/||T2|| : 6.1375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.757384 | | 5 7 | 3 1 | 91 | | -0.596653 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.010503 | | 1 1 3 1 | 1 21 1 1 | 39 21 | 2359 | 0.008285 | | 1 1 3 1 | 16 11 1 2 | 54 38 | 4346 | 0.010359 | | 1 1 3 1 | 17 11 1 2 | 55 38 | 4347 | -0.008073 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.012825 | | 8 1 6 1 | 2 23 1 2 | 82 50 | 5766 | 0.010359 | | 8 1 6 1 | 3 23 1 2 | 83 50 | 5767 | -0.008073 | | 5 1 7 1 | 28 24 1 1 | 116 24 | 2784 | 0.006551 | | 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.010525 | | 3 5 1 5 | 7 26 2 1 | 22 110 | 12666 | -0.008775 | | 3 5 1 5 | 11 26 2 1 | 26 110 | 12670 | -0.006998 | | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.028792 | | 3 5 1 5 | 7 27 1 1 | 7 111 | 12767 | 0.011210 | | 3 5 1 5 | 8 27 1 1 | 8 111 | 12768 | -0.006607 | | 3 5 1 5 | 9 27 2 1 | 24 111 | 12784 | 0.007459 | | 3 5 1 5 | 2 28 2 1 | 17 112 | 12893 | -0.012575 | | 3 5 1 5 | 3 28 2 1 | 18 112 | 12894 | 0.006522 | | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.010574 | | 4 5 2 5 | 2 28 1 1 | 32 112 | 12908 | -0.014229 | | 4 5 2 5 | 3 28 1 1 | 33 112 | 12909 | 0.009577 | | 1 5 3 5 | 16 25 1 1 | 54 109 | 12582 | -0.008382 | | 1 5 3 5 | 11 26 1 1 | 49 110 | 12693 | -0.011394 | | 1 5 3 5 | 13 26 1 1 | 51 110 | 12695 | -0.007189 | | 1 5 3 5 | 26 26 1 1 | 64 110 | 12708 | -0.018808 | | 7 5 5 5 | 13 15 1 1 | 78 99 | 11446 | 0.010410 | | 7 5 5 5 | 14 15 1 1 | 79 99 | 11447 | -0.008355 | | 7 5 5 5 | 1 26 1 1 | 66 110 | 12710 | -0.010382 | | 7 5 5 5 | 14 26 1 1 | 79 110 | 12723 | -0.011878 | | 7 5 5 5 | 10 27 1 1 | 75 111 | 12835 | -0.011354 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.016056 | | 8 5 6 5 | 1 26 1 1 | 81 110 | 12725 | 0.017306 | | 5 5 7 5 | 16 16 1 1 | 104 100 | 11588 | 0.007024 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.023847 | | 5 5 7 5 | 9 25 1 1 | 97 109 | 12625 | -0.008699 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.017760 | | 5 5 7 5 | 20 26 1 1 | 108 110 | 12752 | 0.008932 | | 5 5 7 5 | 18 27 1 1 | 106 111 | 12866 | 0.015774 | | 5 5 7 5 | 19 27 1 1 | 107 111 | 12867 | -0.008101 | | 3 6 1 6 | 1 1 2 1 | 16 113 | 13008 | 0.010410 | | 3 6 1 6 | 2 1 2 1 | 17 113 | 13009 | -0.008355 | | 3 6 1 6 | 11 2 1 1 | 11 114 | 13119 | -0.012057 | | 3 6 1 6 | 13 2 1 1 | 13 114 | 13121 | -0.008640 | | 3 6 1 6 | 11 2 2 1 | 26 114 | 13134 | -0.010310 | | 3 6 1 6 | 13 2 2 1 | 28 114 | 13136 | -0.008175 | | 3 6 1 6 | 5 6 1 1 | 5 118 | 13577 | 0.007261 | | 3 6 1 6 | 15 7 2 1 | 30 119 | 13718 | 0.007024 | | 1 6 3 6 | 3 2 1 1 | 41 114 | 13149 | -0.008921 | | 7 6 5 6 | 11 1 1 1 | 76 113 | 13068 | 0.006593 | | 7 6 5 6 | 4 2 1 1 | 69 114 | 13177 | -0.015735 | | 7 6 5 6 | 5 2 1 1 | 70 114 | 13178 | 0.010778 | | 8 6 6 6 | 4 2 1 1 | 84 114 | 13192 | -0.016890 | | 8 6 6 6 | 5 2 1 1 | 85 114 | 13193 | 0.012925 | | 5 6 7 6 | 12 1 1 1 | 100 113 | 13092 | -0.009945 | | 5 6 7 6 | 13 1 1 1 | 101 113 | 13093 | -0.009618 | | 5 6 7 6 | 16 1 1 1 | 104 113 | 13096 | -0.011344 | | 5 6 7 6 | 22 3 1 1 | 110 115 | 13334 | -0.008015 | | 5 6 7 6 | 23 3 1 1 | 111 115 | 13335 | 0.006590 | | 3 5 2 6 | 5 17 1 1 | 21 97 | 24557 | 0.008159 | | 3 5 2 6 | 6 17 1 1 | 22 97 | 24558 | -0.006756 | | 7 5 1 1 | 10 21 1 2 | 10 49 | 31794 | -0.007005 | | 7 5 1 1 | 12 21 1 2 | 12 49 | 31796 | 0.019049 | | 7 5 1 1 | 14 21 1 2 | 14 49 | 31798 | 0.007106 | | 7 5 1 1 | 15 21 1 2 | 15 49 | 31799 | 0.006481 | | 7 5 1 1 | 7 22 1 2 | 7 50 | 31907 | -0.013859 | | 7 5 1 1 | 8 22 1 2 | 8 50 | 31908 | -0.012514 | | 7 5 1 1 | 9 22 1 2 | 9 50 | 31909 | -0.012376 | | 7 5 1 1 | 11 22 1 2 | 11 50 | 31911 | 0.007218 | | 7 5 1 1 | 7 22 2 2 | 22 50 | 31922 | -0.018797 | | 7 5 1 1 | 8 22 2 2 | 23 50 | 31923 | -0.015291 | | 7 5 1 1 | 9 22 2 2 | 24 50 | 31924 | -0.015690 | | 7 5 1 1 | 11 22 2 2 | 26 50 | 31926 | 0.009643 | | 7 5 1 1 | 7 23 1 2 | 7 51 | 32023 | 0.011631 | | 8 5 2 1 | 8 22 1 2 | 38 50 | 31938 | 0.011407 | | 8 5 2 1 | 4 23 1 2 | 34 51 | 32050 | 0.012532 | | 8 5 2 1 | 5 23 1 2 | 35 51 | 32051 | 0.011408 | | 8 5 2 1 | 6 23 1 2 | 36 51 | 32052 | 0.009750 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.016268 | | 5 5 3 1 | 2 21 1 2 | 40 49 | 31824 | -0.019318 | | 5 5 3 1 | 4 21 1 2 | 42 49 | 31826 | -0.014762 | | 5 5 3 1 | 28 21 1 2 | 66 49 | 31850 | -0.012114 | | 5 5 3 1 | 1 22 1 2 | 39 50 | 31939 | -0.021208 | | 5 5 3 1 | 3 22 1 2 | 41 50 | 31941 | -0.007119 | | 5 5 3 1 | 28 22 1 2 | 66 50 | 31966 | -0.011853 | | 5 5 3 1 | 11 23 1 2 | 49 51 | 32065 | 0.009917 | | 5 5 3 1 | 12 23 1 2 | 50 51 | 32066 | 0.015925 | | 5 5 3 1 | 13 23 1 2 | 51 51 | 32067 | 0.008966 | | 5 5 3 1 | 15 23 1 2 | 53 51 | 32069 | -0.009086 | | 3 5 5 1 | 1 21 1 2 | 67 49 | 31851 | 0.007161 | | 3 5 5 1 | 15 21 1 2 | 81 49 | 31865 | -0.016650 | | 3 5 5 1 | 1 22 1 2 | 67 50 | 31967 | 0.014424 | | 3 5 5 1 | 3 22 1 2 | 69 50 | 31969 | 0.011028 | | 4 5 6 1 | 1 21 1 2 | 82 49 | 31866 | 0.010224 | | 1 5 7 1 | 7 21 1 2 | 96 49 | 31880 | -0.014642 | | 1 5 7 1 | 11 21 1 2 | 100 49 | 31884 | -0.007966 | | 1 5 7 1 | 4 22 1 2 | 93 50 | 31993 | 0.011767 | | 1 5 7 1 | 19 22 1 2 | 108 50 | 32008 | 0.016374 | | 1 5 7 1 | 20 22 1 2 | 109 50 | 32009 | -0.008442 | | 1 7 7 3 | 10 12 1 1 | 99 83 | 35827 | -0.007504 | | 7 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.007148 | | 7 1 1 5 | 7 27 1 1 | 7 113 | 39215 | -0.009063 | | 5 1 3 5 | 13 27 1 1 | 51 113 | 39259 | 0.007148 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.008013 | | 4 1 6 5 | 1 25 1 1 | 82 111 | 39058 | -0.010606 | | 1 1 7 5 | 25 24 1 1 | 114 110 | 38974 | -0.009068 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.017670 | | 1 1 7 5 | 8 25 1 1 | 97 111 | 39073 | -0.012608 | | 7 2 1 6 | 1 4 2 1 | 16 117 | 39688 | 0.010458 | | 7 2 1 6 | 2 4 2 1 | 17 117 | 39689 | -0.013559 | | 8 2 2 6 | 5 10 1 1 | 35 123 | 40403 | -0.008546 | | 8 2 2 6 | 6 10 1 1 | 36 123 | 40404 | 0.007936 | | 8 2 2 6 | 8 10 1 1 | 38 123 | 40406 | 0.006629 | | 5 2 3 6 | 9 2 1 1 | 47 115 | 39487 | 0.007707 | | 5 2 3 6 | 24 2 1 1 | 62 115 | 39502 | 0.008490 | | 1 2 7 6 | 12 4 1 1 | 101 117 | 39773 | -0.007612 | | 1 2 7 6 | 27 4 1 1 | 116 117 | 39788 | -0.007261 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.009667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197397 Printed all double excitations greater than 0.006432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1843 % Double Excitation Contribution : 4.8157 % ||T1||/||T2|| : 4.4458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.800855 | | 3 1 | 1 2 | 16 | | 0.489735 | | 5 7 | 3 1 | 91 | | -0.196203 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.051594 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.069782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195125 Printed all double excitations greater than 0.043890 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4937114332 13.4345714977 2 0.8747518123 23.8032076522 3 1.0467998081 28.4848717687 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.291540018932011 @@ 3 2 -197.910499639859722 @@ 3 3 -197.738451644050173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9518 % Double Excitation Contribution (+/-): 0.2948 % / 0.7534 % ||T1||/||T2|| : 9.7162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.978386 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.027918 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.032330 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.023017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1991 % Double Excitation Contribution (+/-): 0.1969 % / 0.6041 % ||T1||/||T2|| : 11.1289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.712387 | | 5 7 | 3 1 | 91 | | -0.651788 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.004673 | | 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.004839 | | 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.006184 | | 1 1 3 1 | 1 21 1 1 | 39 21 | (-) 2359 | 0.004505 | | 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.004864 | | 1 1 3 1 | 17 11 1 2 | 55 38 | (-) 4347 | -0.004554 | | 1 1 3 1 | 19 21 1 2 | 57 48 | (-) 5509 | -0.003815 | | 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.004820 | | 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.004864 | | 8 1 6 1 | 3 23 1 2 | 83 50 | (-) 5767 | -0.004554 | | 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.004680 | | 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.006696 | | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.004803 | | 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | -0.003934 | | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.012025 | | 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.006384 | | 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.006598 | | 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.004443 | | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.006900 | | 4 5 2 5 | 2 28 1 1 | 32 112 | (-) 12908 | -0.004090 | | 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.003893 | | 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.003743 | | 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.008492 | | 1 5 3 5 | 11 26 1 1 | 49 110 | (-) 12693 | 0.004589 | | 1 5 3 5 | 26 26 1 1 | 64 110 | (-) 12708 | 0.005846 | | 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.007613 | | 1 5 3 5 | 13 27 1 1 | 51 111 | (+) 12811 | -0.003974 | | 1 5 3 5 | 15 27 1 1 | 53 111 | (+) 12813 | 0.003973 | | 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.004889 | | 7 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | -0.004587 | | 7 5 5 5 | 1 26 1 1 | 66 110 | (-) 12710 | 0.003888 | | 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.005059 | | 7 5 5 5 | 10 27 1 1 | 75 111 | (+) 12835 | -0.003724 | | 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.005825 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.010656 | | 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.003947 | | 8 5 6 5 | 1 26 1 1 | 81 110 | (-) 12725 | -0.005195 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.006816 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.007092 | | 5 5 7 5 | 20 26 1 1 | 108 110 | (-) 12752 | -0.003680 | | 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.008172 | | 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.004371 | | 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.006175 | | 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.006443 | | 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.004697 | | 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | 0.004889 | | 3 6 1 6 | 2 1 2 1 | 17 113 | (-) 13009 | -0.004587 | | 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | -0.005261 | | 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | 0.006192 | | 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | 0.004411 | | 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | -0.006300 | | 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | 0.006009 | | 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | -0.004434 | | 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | 0.004317 | | 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | -0.004773 | | 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | 0.004349 | | 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | 0.008090 | | 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | -0.005459 | | 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | 0.004758 | | 8 6 6 6 | 5 2 1 1 | 85 114 | (-) 13193 | -0.003780 | | 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | 0.005878 | | 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | 0.004843 | | 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | 0.005789 | | 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.005729 | | 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.006031 | | 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.004725 | | 8 1 5 2 | 1 17 1 1 | 47 47 | (+) 20383 | -0.004355 | | 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.004014 | | 7 1 6 2 | 13 14 1 1 | 67 44 | (+) 20151 | -0.004540 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.006699 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (-) 24557 | -0.003915 | | 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.004081 | | 3 5 2 6 | 7 17 1 1 | 23 97 | (+) 24559 | 0.004136 | | 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.008564 | | 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | 0.007003 | | 7 5 6 6 | 1 18 1 1 | 55 98 | (-) 24675 | -0.004057 | | 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | -0.004290 | | 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007451 | | 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.006726 | | 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.005746 | | 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.005842 | | 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.009592 | | 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.006900 | | 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.008117 | | 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004360 | | 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.008173 | | 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | 0.004411 | | 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.004026 | | 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.006822 | | 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.006202 | | 8 5 2 1 | 6 23 1 2 | 36 51 | (-) 32052 | -0.005396 | | 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.006687 | | 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008216 | | 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | 0.006744 | | 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.005850 | | 5 5 3 1 | 1 22 1 2 | 39 50 | (-) 31939 | 0.005324 | | 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.007377 | | 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.013108 | | 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.006206 | | 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.009119 | | 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.007311 | | 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.008733 | | 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | -0.006285 | | 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.004501 | | 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.007167 | | 1 5 7 1 | 11 21 1 2 | 100 49 | (-) 31884 | 0.003796 | | 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.006381 | | 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.007510 | | 1 5 7 1 | 20 22 1 2 | 109 50 | (-) 32009 | 0.004016 | | 1 5 7 1 | 14 25 1 2 | 103 53 | (-) 32351 | -0.003790 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.004549 | | 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.005048 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.007350 | | 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.009447 | | 7 2 1 6 | 2 4 2 1 | 17 117 | (-) 39689 | 0.004301 | | 5 2 3 6 | 9 2 1 1 | 47 115 | (-) 39487 | -0.003732 | | 1 2 7 6 | 19 2 1 1 | 108 115 | (-) 39548 | 0.003680 | | 1 2 7 6 | 12 4 1 1 | 101 117 | (-) 39773 | 0.003660 | | 1 2 7 6 | 27 4 1 1 | 116 117 | (-) 39788 | 0.003728 | | 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.004456 | | 7 5 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.004814 | | 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.003798 | | 3 1 6 6 | 3 15 1 1 | 57 96 | (-) 50841 | 0.005227 | | 3 1 6 6 | 5 17 1 1 | 59 98 | (+) 51011 | 0.003862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.003580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6636 % Double Excitation Contribution (+/-): 0.3384 % / 0.9979 % ||T1||/||T2|| : 8.5925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.750046 | | 3 1 | 1 2 | 16 | | 0.444000 | | 5 7 | 3 1 | 91 | | -0.365728 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.028993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023120 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7730362008 21.0353850683 2 0.7731020665 21.0371773649 3 1.1458782053 31.1809321031 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.012215251330872 @@ 4 2 -198.012149385639304 @@ 4 3 -197.639373246803160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9799 % Double Excitation Contribution : 3.0201 % ||T1||/||T2|| : 5.6667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.692235 | | 7 6 | 1 1 | 55 | | 0.692231 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.043415 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.043415 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.043415 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.043415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7132 % Double Excitation Contribution : 3.2868 % ||T1||/||T2|| : 5.4245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.691839 | | 7 6 | 1 1 | 55 | | 0.691840 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.050879 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.045595 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.050879 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.045595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196686 Printed all double excitations greater than 0.036259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5623 % Double Excitation Contribution : 5.4377 % ||T1||/||T2|| : 4.1701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.684262 | | 3 2 | 1 1 | 17 | | 0.684277 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.061184 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.049437 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.049436 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.061183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194486 Printed all double excitations greater than 0.046638 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7585706181 20.6417565389 2 0.7730086012 21.0346340448 3 1.1390406625 30.9948730978 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.026680834054986 @@ 4 2 -198.012242850934541 @@ 4 3 -197.646210789644954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0688 % Double Excitation Contribution (+/-): 0.2376 % / 0.6936 % ||T1||/||T2|| : 10.3144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.697574 | | 7 6 | 1 1 | 55 | | 0.697574 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.020569 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.020569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9775 % Double Excitation Contribution (+/-): 0.2459 % / 0.7767 % ||T1||/||T2|| : 9.8384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.699397 | | 7 6 | 1 1 | 55 | | 0.699397 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024341 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.024341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4452 % Double Excitation Contribution (+/-): 0.3730 % / 1.1819 % ||T1||/||T2|| : 7.9571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.695710 | | 3 2 | 1 1 | 17 | | 0.695713 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.025761 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.025761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024939 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5765111766 15.6876671281 2 0.6028649845 16.4047907205 3 1.0089844913 27.4558646540 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.208740275524150 @@ 5 2 -198.182386467613384 @@ 5 3 -197.776266960857811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8814 % Double Excitation Contribution : 3.1186 % ||T1||/||T2|| : 5.5737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.693985 | | 3 7 | 1 1 | 129 | | 0.693985 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.045981 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.050920 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.045981 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.050920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6766 % Double Excitation Contribution : 3.3234 % ||T1||/||T2|| : 5.3935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.693134 | | 3 7 | 1 1 | 129 | | 0.693134 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.045567 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.049775 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.045567 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.049775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196649 Printed all double excitations greater than 0.036460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4019 % Double Excitation Contribution : 3.5981 % ||T1||/||T2|| : 5.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.963781 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 2 2 | 55 31 | 4345 | -0.039413 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.051982 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.051982 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.057262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196369 Printed all double excitations greater than 0.037937 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5462881494 14.8652567225 2 0.5664354763 15.4134933745 3 0.9871494131 26.8617019513 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.238963302740046 @@ 5 2 -198.218815975879522 @@ 5 3 -197.798102039078543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1155 % Double Excitation Contribution (+/-): 0.2856 % / 0.5990 % ||T1||/||T2|| : 10.5856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.697381 | | 3 7 | 1 1 | 129 | | 0.697381 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.020947 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.020947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0355 % Double Excitation Contribution (+/-): 0.2533 % / 0.7112 % ||T1||/||T2|| : 10.1331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.700667 | | 3 7 | 1 1 | 129 | | -0.700667 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.021206 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.021206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8870 % Double Excitation Contribution (+/-): 0.3409 % / 0.7720 % ||T1||/||T2|| : 9.4261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.964862 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.022008 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.026286 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.022008 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.026286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021099 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5083628205 13.8332560272 2 0.6718624484 18.2823072191 3 1.0859380652 29.5498779211 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.276888631616032 @@ 6 2 -198.113389003753923 @@ 6 3 -197.699313386908273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7894 % Double Excitation Contribution : 3.2106 % ||T1||/||T2|| : 5.4906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.964929 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.065191 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.048581 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.038598 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.038802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6620 % Double Excitation Contribution : 3.3380 % ||T1||/||T2|| : 5.3813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.962273 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.068256 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.053494 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.038988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196634 Printed all double excitations greater than 0.036540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6286 % Double Excitation Contribution : 5.3714 % ||T1||/||T2|| : 4.1973 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 | 31 | | 0.958310 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 1 10 1 2 | 129 25 | 3561 | -0.047836 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.080002 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.051198 | | 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.065827 | | 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.054585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046353 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4937848260 13.4365686170 2 0.6683875839 18.1877513458 3 1.0730570130 29.1993666611 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.291466626145422 @@ 6 2 -198.116863868265114 @@ 6 3 -197.712194439091235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0242 % Double Excitation Contribution (+/-): 0.2688 % / 0.7070 % ||T1||/||T2|| : 10.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.978599 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.029036 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.025074 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.020326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9353 % Double Excitation Contribution (+/-): 0.2857 % / 0.7790 % ||T1||/||T2|| : 9.6395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.977496 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.032011 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.022337 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2254 % Double Excitation Contribution (+/-): 0.4561 % / 1.3185 % ||T1||/||T2|| : 7.4398 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 | 31 | | 0.965867 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.039539 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.026665 | | 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.033370 | | 1 1 6 1 | 15 11 1 2 | 96 38 | (-) 20976 | 0.027309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026643 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5083628205 13.8332560272 2 0.6718624484 18.2823072191 3 1.0859380652 29.5498779211 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.276888631616032 @@ 7 2 -198.113389003753923 @@ 7 3 -197.699313386908329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7894 % Double Excitation Contribution : 3.2106 % ||T1||/||T2|| : 5.4906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.964929 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.038598 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.065191 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.038802 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.048581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6620 % Double Excitation Contribution : 3.3380 % ||T1||/||T2|| : 5.3813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.962273 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.053494 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.068256 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.038988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196634 Printed all double excitations greater than 0.036540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6286 % Double Excitation Contribution : 5.3714 % ||T1||/||T2|| : 4.1973 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 | 39 | | 0.958310 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 9 10 1 2 | 137 25 | 3569 | -0.047836 | | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.051198 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.080002 | | 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.054585 | | 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.065827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046353 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4937848260 13.4365686170 2 0.6683875839 18.1877513458 3 1.0730570130 29.1993666611 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.291466626145450 @@ 7 2 -198.116863868265114 @@ 7 3 -197.712194439091292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0242 % Double Excitation Contribution (+/-): 0.2688 % / 0.7070 % ||T1||/||T2|| : 10.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.978599 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.029036 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.020326 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.025074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9353 % Double Excitation Contribution (+/-): 0.2857 % / 0.7790 % ||T1||/||T2|| : 9.6395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.977496 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.022337 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027401 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.032011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2254 % Double Excitation Contribution (+/-): 0.4561 % / 1.3185 % ||T1||/||T2|| : 7.4398 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 | 39 | | 0.965867 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.026665 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.039539 | | 5 1 3 1 | 19 21 1 2 | 57 48 | (-) 31841 | 0.027309 | | 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.033370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026643 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5765112945 15.6876703363 2 0.5807146630 15.8020498114 3 1.3441954445 36.5774186929 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.208740157623993 @@ 8 2 -198.204536789127843 @@ 8 3 -197.441056007657380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8815 % Double Excitation Contribution : 3.1185 % ||T1||/||T2|| : 5.5737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.693985 | | 3 6 | 1 1 | 55 | | 0.693985 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.045140 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.038687 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.045140 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.038687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0090 % Double Excitation Contribution : 2.9910 % ||T1||/||T2|| : 5.6950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.694313 | | 3 6 | 1 1 | 55 | | 0.694313 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.044818 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.037105 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.044818 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.037105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196986 Printed all double excitations greater than 0.034589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6337 % Double Excitation Contribution : 5.3663 % ||T1||/||T2|| : 4.1994 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 | 32 | | 0.685404 | | 7 2 | 1 1 | 17 | | 0.685396 | +-----------------------------------------------------------------------------+ | 1 7 5 6 | 23 13 1 1 | 109 67 | 9547 | -0.057288 | | 1 6 5 7 | 11 7 1 1 | 97 76 | 10822 | -0.057289 | | 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | -0.048373 | | 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | -0.048373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194560 Printed all double excitations greater than 0.046331 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5664336013 15.4134423538 2 0.5817587535 15.8304609599 3 1.3366819563 36.3729662782 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.218817850857221 @@ 8 2 -198.203492698602730 @@ 8 3 -197.448569495878729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0355 % Double Excitation Contribution (+/-): 0.2533 % / 0.7112 % ||T1||/||T2|| : 10.1329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700667 | | 3 6 | 1 1 | 55 | | 0.700667 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.021653 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9769 % Double Excitation Contribution (+/-): 0.2695 % / 0.7536 % ||T1||/||T2|| : 9.8356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.701347 | | 3 6 | 1 1 | 55 | | 0.701347 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.021769 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.021769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3381 % Double Excitation Contribution (+/-): 0.3739 % / 1.2880 % ||T1||/||T2|| : 7.6923 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 | 32 | | 0.697741 | | 7 2 | 1 1 | 17 | | 0.697742 | +-----------------------------------------------------------------------------+ | 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | -0.029734 | | 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | -0.029734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025783 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -198.7852514521342187 Iter. 1: Coupled cluster CC3 energy : -198.7979518078363981 Iter. 2: Coupled cluster CC3 energy : -198.7977154678279987 Iter. 3: Coupled cluster CC3 energy : -198.7978425618498477 Iter. 4: Coupled cluster CC3 energy : -198.7978701134878463 Iter. 5: Coupled cluster CC3 energy : -198.7978659948667826 Iter. 6: Coupled cluster CC3 energy : -198.7978659268443096 Iter. 7: Coupled cluster CC3 energy : -198.7978660530941966 Iter. 8: Coupled cluster CC3 energy : -198.7978660374456865 Iter. 9: Coupled cluster CC3 energy : -198.7978660371927333 CC3 energy converged to within 0.10D-07 is -198.797866037193 Final 2-norm of the CC vector function: 8.79780432D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.2536794596 Total RSTAR energy: -198.7852514521 Total CC3 energy: -198.7978660372 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.053309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7750559108 21.0903441735 2 0.8497712618 23.1234522942 3 1.0520911388 28.6288562019 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.022810126372917 @@ 1 2 -197.948094775435919 @@ 1 3 -197.745774898389186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5236 % Double Excitation Contribution : 3.4764 % ||T1||/||T2|| : 5.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.691109 | | 7 7 | 1 1 | 128 | | -0.691109 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.038384 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.038384 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059411 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.059411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196493 Printed all double excitations greater than 0.037290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6299 % Double Excitation Contribution : 4.3701 % ||T1||/||T2|| : 4.6779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.675785 | | 7 7 | 1 1 | 128 | | 0.675785 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059925 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.094857 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.059925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195581 Printed all double excitations greater than 0.041810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8317 % Double Excitation Contribution : 5.1683 % ||T1||/||T2|| : 4.2835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.938573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049323 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.063340 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.063340 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.059822 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.059822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.194763 Printed all double excitations greater than 0.045468 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= 1.052091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775053 21.090260 2 0.849766 23.123318 3 1.052089 28.628787 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 -197.745777445425261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5236 % Double Excitation Contribution : 3.4764 % ||T1||/||T2|| : 5.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.691109 | | 7 7 | 1 1 | 128 | | -0.691109 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.038384 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.038384 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059411 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.059411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196493 Printed all double excitations greater than 0.037290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6299 % Double Excitation Contribution : 4.3701 % ||T1||/||T2|| : 4.6779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.675786 | | 7 7 | 1 1 | 128 | | 0.675786 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059925 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.094857 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.059925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195581 Printed all double excitations greater than 0.041810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8317 % Double Excitation Contribution : 5.1683 % ||T1||/||T2|| : 4.2835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.938573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049323 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.063340 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.063340 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.059822 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.059822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.194763 Printed all double excitations greater than 0.045468 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= 0.849766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774788 21.083041 2 0.849336 23.111614 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= 0.849336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774787 21.083014 2 0.849335 23.111572 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.948531353989608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5678 % Double Excitation Contribution : 3.4322 % ||T1||/||T2|| : 5.3043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.691271 | | 7 7 | 1 1 | 128 | | -0.691271 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.038068 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.038068 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.058655 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.058655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196538 Printed all double excitations greater than 0.037053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7142 % Double Excitation Contribution : 4.2858 % ||T1||/||T2|| : 4.7258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.676183 | | 7 7 | 1 1 | 128 | | 0.676183 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.058987 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.092979 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.058987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195667 Printed all double excitations greater than 0.041404 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.774787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774697 21.080583 Converged root to diff. 0.000089 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.023168832424290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5825 % Double Excitation Contribution : 3.4175 % ||T1||/||T2|| : 5.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.691325 | | 7 7 | 1 1 | 128 | | -0.691325 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.037963 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.037963 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.058408 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.058408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196553 Printed all double excitations greater than 0.036973 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.996735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7395888818 20.1252372209 2 0.7612808654 20.7155061190 3 0.9977308239 27.1496367868 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.058277155363527 @@ 1 2 -198.036585171832627 @@ 1 3 -197.800135213308863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9714 % Double Excitation Contribution (+/-): 0.5013 % / 0.5273 % ||T1||/||T2|| : 9.8090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.687285 | | 7 7 | 1 1 | 128 | | 0.687285 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.040690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8021 % Double Excitation Contribution (+/-): 0.2992 % / 0.8987 % ||T1||/||T2|| : 9.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.696593 | | 7 7 | 1 1 | 128 | | 0.696593 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.048151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6102 % Double Excitation Contribution (+/-): 0.4168 % / 0.9730 % ||T1||/||T2|| : 8.4234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.955868 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.031531 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.031531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023578 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= 0.997731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739592 20.125329 2 0.761284 20.715600 3 0.997734 27.149731 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.800131761277271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9714 % Double Excitation Contribution (+/-): 0.5013 % / 0.5273 % ||T1||/||T2|| : 9.8090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.687285 | | 7 7 | 1 1 | 128 | | 0.687285 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.040690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8021 % Double Excitation Contribution (+/-): 0.2992 % / 0.8987 % ||T1||/||T2|| : 9.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.696593 | | 7 7 | 1 1 | 128 | | 0.696593 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.048151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6102 % Double Excitation Contribution (+/-): 0.4168 % / 0.9730 % ||T1||/||T2|| : 8.4234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.955868 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.031531 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.031531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023578 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= 0.761284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739180 20.114099 2 0.760920 20.705697 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= 0.760920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739178 20.114070 2 0.760919 20.705667 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 -198.036946747975747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9869 % Double Excitation Contribution (+/-): 0.4907 % / 0.5224 % ||T1||/||T2|| : 9.8848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.687342 | | 7 7 | 1 1 | 128 | | 0.687342 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.039927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8209 % Double Excitation Contribution (+/-): 0.2953 % / 0.8838 % ||T1||/||T2|| : 9.1547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.696664 | | 7 7 | 1 1 | 128 | | 0.696664 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.047327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021718 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.739178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739149 20.113280 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 -198.058716569771661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9882 % Double Excitation Contribution (+/-): 0.4899 % / 0.5219 % ||T1||/||T2|| : 9.8912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.687347 | | 7 7 | 1 1 | 128 | | 0.687347 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.039880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020117 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.079447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5145148574 14.0006614674 2 0.9316528855 25.3515646180 3 1.0754909748 29.2655981290 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.283351179758796 @@ 2 2 -197.866213151679801 @@ 2 3 -197.722375062415125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4231 % Double Excitation Contribution : 4.5769 % ||T1||/||T2|| : 4.5660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.968930 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.045497 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.076340 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.048082 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051984 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.092207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8499 % Double Excitation Contribution : 3.1501 % ||T1||/||T2|| : 5.5448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.752751 | | 5 6 | 3 1 | 83 | | -0.597994 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011122 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 2359 | 0.008746 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.015236 | | 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.007777 | | 5 1 6 1 | 26 13 1 2 | 106 40 | 4630 | -0.011174 | | 5 1 6 1 | 27 13 1 2 | 107 40 | 4631 | 0.008700 | | 4 3 3 3 | 3 2 1 1 | 60 71 | 8180 | 0.011174 | | 4 3 3 3 | 4 2 1 1 | 61 71 | 8181 | -0.008700 | | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.007885 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.024716 | | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.034118 | | 2 5 1 5 | 1 17 2 1 | 16 101 | 11616 | 0.011717 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.022066 | | 2 5 1 5 | 14 18 1 1 | 14 102 | 11730 | 0.017002 | | 2 5 1 5 | 15 18 1 1 | 15 102 | 11731 | -0.008961 | | 2 5 1 5 | 8 20 1 1 | 8 104 | 11956 | -0.010802 | | 2 5 1 5 | 9 20 1 1 | 9 104 | 11957 | -0.010565 | | 2 5 1 5 | 12 20 1 1 | 12 104 | 11960 | -0.011852 | | 2 5 1 5 | 3 22 1 1 | 3 106 | 12183 | -0.008738 | | 2 5 1 5 | 14 24 2 1 | 29 108 | 12441 | 0.007376 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.013502 | | 1 5 2 5 | 16 16 1 1 | 46 100 | 11530 | -0.010784 | | 1 5 2 5 | 20 16 1 1 | 50 100 | 11534 | -0.007406 | | 1 5 2 5 | 1 17 1 1 | 31 101 | 11631 | 0.009496 | | 1 5 2 5 | 18 17 1 1 | 48 101 | 11648 | 0.007692 | | 1 5 2 5 | 11 18 1 1 | 41 102 | 11757 | -0.017057 | | 1 5 2 5 | 12 18 1 1 | 42 102 | 11758 | 0.010117 | | 1 5 2 5 | 26 18 1 1 | 56 102 | 11772 | -0.015126 | | 1 5 2 5 | 10 19 1 1 | 40 103 | 11872 | -0.011134 | | 1 5 2 5 | 11 19 1 1 | 41 103 | 11873 | 0.008927 | | 1 5 2 5 | 5 20 1 1 | 35 104 | 11983 | -0.011315 | | 1 5 2 5 | 7 20 1 1 | 37 104 | 11985 | -0.008493 | | 1 5 2 5 | 20 20 1 1 | 50 104 | 11998 | -0.013286 | | 1 5 2 5 | 22 20 1 1 | 52 104 | 12000 | -0.009021 | | 1 5 2 5 | 24 25 1 1 | 54 109 | 12582 | -0.007131 | | 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.013816 | | 4 5 3 5 | 8 20 1 1 | 65 104 | 12013 | -0.009576 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.008082 | | 6 5 5 5 | 13 15 1 1 | 78 99 | 11446 | -0.009418 | | 6 5 5 5 | 8 16 1 1 | 73 100 | 11557 | -0.021497 | | 6 5 5 5 | 10 16 1 1 | 75 100 | 11559 | -0.010638 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.034283 | | 5 5 6 5 | 26 15 1 1 | 106 99 | 11474 | -0.009679 | | 5 5 6 5 | 8 16 1 1 | 88 100 | 11572 | -0.013493 | | 5 5 6 5 | 10 16 1 1 | 90 100 | 11574 | -0.007457 | | 5 5 6 5 | 23 16 1 1 | 103 100 | 11587 | -0.013589 | | 5 5 6 5 | 25 16 1 1 | 105 100 | 11589 | 0.018609 | | 5 5 6 5 | 13 20 1 1 | 93 104 | 12041 | -0.018475 | | 5 5 6 5 | 14 20 1 1 | 94 104 | 12042 | 0.013556 | | 5 5 6 5 | 28 20 1 1 | 108 104 | 12056 | -0.017457 | | 8 5 7 5 | 6 17 1 1 | 114 101 | 11714 | -0.012978 | | 8 5 7 5 | 1 20 1 1 | 109 104 | 12057 | 0.011394 | | 2 7 1 7 | 5 8 2 1 | 20 135 | 15564 | 0.007131 | | 8 7 7 7 | 2 6 1 1 | 110 133 | 15422 | 0.011134 | | 8 7 7 7 | 3 6 1 1 | 111 133 | 15423 | -0.008927 | | 4 7 1 5 | 3 11 1 1 | 3 76 | 22775 | 0.007176 | | 8 7 5 5 | 7 11 1 1 | 53 76 | 22825 | 0.010715 | | 8 7 5 5 | 8 11 1 1 | 54 76 | 22826 | -0.007444 | | 6 5 1 1 | 11 11 2 2 | 26 39 | 30650 | -0.007401 | | 6 5 1 1 | 13 11 2 2 | 28 39 | 30652 | 0.019966 | | 6 5 1 1 | 15 11 2 2 | 30 39 | 30654 | 0.007383 | | 6 5 1 1 | 8 12 2 2 | 23 40 | 30763 | -0.021074 | | 6 5 1 1 | 9 12 2 2 | 24 40 | 30764 | -0.016563 | | 6 5 1 1 | 10 12 2 2 | 25 40 | 30765 | -0.016371 | | 6 5 1 1 | 12 12 2 2 | 27 40 | 30767 | 0.009847 | | 6 5 1 1 | 8 13 1 2 | 8 41 | 30864 | 0.012525 | | 6 5 1 1 | 8 13 2 2 | 23 41 | 30879 | 0.012537 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.017399 | | 5 5 2 1 | 26 11 1 2 | 56 39 | 30680 | -0.020800 | | 5 5 2 1 | 28 11 1 2 | 58 39 | 30682 | -0.015516 | | 5 5 2 1 | 8 12 1 2 | 38 40 | 30778 | -0.015940 | | 5 5 2 1 | 9 12 1 2 | 39 40 | 30779 | -0.013660 | | 5 5 2 1 | 10 12 1 2 | 40 40 | 30780 | -0.013058 | | 5 5 2 1 | 12 12 1 2 | 42 40 | 30782 | 0.007388 | | 5 5 2 1 | 24 12 1 2 | 54 40 | 30794 | 0.011932 | | 5 5 2 1 | 25 12 1 2 | 55 40 | 30795 | -0.022076 | | 5 5 2 1 | 27 12 1 2 | 57 40 | 30797 | -0.007446 | | 5 5 2 1 | 20 13 1 2 | 50 41 | 30906 | 0.010957 | | 5 5 2 1 | 21 13 1 2 | 51 41 | 30907 | 0.017097 | | 5 5 2 1 | 22 13 1 2 | 52 41 | 30908 | 0.009562 | | 5 5 2 1 | 24 13 1 2 | 54 41 | 30910 | -0.009528 | | 8 5 3 1 | 7 13 1 2 | 65 41 | 30921 | 0.013923 | | 8 5 3 1 | 8 13 1 2 | 66 41 | 30922 | 0.012374 | | 2 5 5 1 | 1 13 1 2 | 67 41 | 30923 | 0.010415 | | 1 5 6 1 | 1 11 1 2 | 82 39 | 30706 | -0.017778 | | 1 5 6 1 | 2 11 1 2 | 83 39 | 30707 | 0.010481 | | 1 5 6 1 | 16 11 1 2 | 97 39 | 30721 | -0.013235 | | 1 5 6 1 | 17 11 1 2 | 98 39 | 30722 | 0.007413 | | 1 5 6 1 | 1 12 1 2 | 82 40 | 30822 | -0.012732 | | 1 5 6 1 | 2 12 1 2 | 83 40 | 30823 | 0.015797 | | 1 5 6 1 | 4 12 1 2 | 85 40 | 30825 | 0.011878 | | 4 5 7 1 | 4 11 1 2 | 112 39 | 30736 | -0.016000 | | 4 5 7 1 | 8 11 1 2 | 116 39 | 30740 | -0.008269 | | 4 5 7 1 | 1 12 1 2 | 109 40 | 30849 | 0.017417 | | 4 5 7 1 | 2 12 1 2 | 110 40 | 30850 | -0.008752 | | 1 7 6 3 | 18 12 1 1 | 99 83 | 35827 | -0.007962 | | 6 1 1 5 | 14 15 1 1 | 14 101 | 37830 | -0.010802 | | 6 1 1 5 | 8 17 1 1 | 8 103 | 38056 | -0.013407 | | 6 1 1 5 | 8 17 2 1 | 23 103 | 38071 | -0.009532 | | 6 1 1 5 | 1 22 1 1 | 1 108 | 38629 | -0.007662 | | 6 1 1 5 | 1 22 2 1 | 16 108 | 38644 | -0.008102 | | 5 1 2 5 | 2 21 1 1 | 32 107 | 38544 | 0.010998 | | 5 1 2 5 | 3 21 1 1 | 33 107 | 38545 | -0.014226 | | 5 1 2 5 | 21 27 1 1 | 51 113 | 39259 | -0.008717 | | 5 1 2 5 | 22 27 1 1 | 52 113 | 39260 | 0.008200 | | 8 1 3 5 | 5 19 1 1 | 63 105 | 38343 | 0.009152 | | 2 1 5 5 | 1 17 1 1 | 67 103 | 38115 | -0.008002 | | 2 1 5 5 | 12 19 1 1 | 78 105 | 38358 | 0.008415 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.025708 | | 1 1 6 5 | 17 15 1 1 | 98 101 | 37914 | -0.014697 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.011431 | | 4 1 7 5 | 5 15 1 1 | 113 101 | 37929 | -0.012577 | | 5 3 2 7 | 16 6 1 1 | 46 134 | 41690 | 0.008002 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.015030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.007099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5140 % Double Excitation Contribution : 8.4860 % ||T1||/||T2|| : 3.2839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.836122 | | 2 1 | 1 2 | 16 | | 0.386554 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.068785 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.126838 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.119359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191326 Printed all double excitations greater than 0.058261 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= 1.075491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514506 14.000432 2 0.931653 25.351571 3 1.075499 29.265804 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 -197.722367508491232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4251 % Double Excitation Contribution : 4.5749 % ||T1||/||T2|| : 4.5671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.968941 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.045480 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.076309 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.048070 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051974 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.092176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195372 Printed all double excitations greater than 0.042778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8500 % Double Excitation Contribution : 3.1500 % ||T1||/||T2|| : 5.5449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.752751 | | 5 6 | 3 1 | 83 | | -0.597994 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011122 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 2359 | 0.008746 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.015236 | | 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.007777 | | 5 1 6 1 | 26 13 1 2 | 106 40 | 4630 | -0.011174 | | 5 1 6 1 | 27 13 1 2 | 107 40 | 4631 | 0.008700 | | 4 3 3 3 | 3 2 1 1 | 60 71 | 8180 | 0.011174 | | 4 3 3 3 | 4 2 1 1 | 61 71 | 8181 | -0.008700 | | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.007880 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.024707 | | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.034117 | | 2 5 1 5 | 1 17 2 1 | 16 101 | 11616 | 0.011717 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.022065 | | 2 5 1 5 | 14 18 1 1 | 14 102 | 11730 | 0.017002 | | 2 5 1 5 | 15 18 1 1 | 15 102 | 11731 | -0.008961 | | 2 5 1 5 | 8 20 1 1 | 8 104 | 11956 | -0.010802 | | 2 5 1 5 | 9 20 1 1 | 9 104 | 11957 | -0.010565 | | 2 5 1 5 | 12 20 1 1 | 12 104 | 11960 | -0.011852 | | 2 5 1 5 | 3 22 1 1 | 3 106 | 12183 | -0.008738 | | 2 5 1 5 | 14 24 2 1 | 29 108 | 12441 | 0.007376 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.013499 | | 1 5 2 5 | 16 16 1 1 | 46 100 | 11530 | -0.010784 | | 1 5 2 5 | 20 16 1 1 | 50 100 | 11534 | -0.007406 | | 1 5 2 5 | 1 17 1 1 | 31 101 | 11631 | 0.009496 | | 1 5 2 5 | 18 17 1 1 | 48 101 | 11648 | 0.007693 | | 1 5 2 5 | 11 18 1 1 | 41 102 | 11757 | -0.017058 | | 1 5 2 5 | 12 18 1 1 | 42 102 | 11758 | 0.010117 | | 1 5 2 5 | 26 18 1 1 | 56 102 | 11772 | -0.015127 | | 1 5 2 5 | 10 19 1 1 | 40 103 | 11872 | -0.011134 | | 1 5 2 5 | 11 19 1 1 | 41 103 | 11873 | 0.008927 | | 1 5 2 5 | 5 20 1 1 | 35 104 | 11983 | -0.011315 | | 1 5 2 5 | 7 20 1 1 | 37 104 | 11985 | -0.008494 | | 1 5 2 5 | 20 20 1 1 | 50 104 | 11998 | -0.013286 | | 1 5 2 5 | 22 20 1 1 | 52 104 | 12000 | -0.009021 | | 1 5 2 5 | 24 25 1 1 | 54 109 | 12582 | -0.007131 | | 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.013813 | | 4 5 3 5 | 8 20 1 1 | 65 104 | 12013 | -0.009576 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.008078 | | 6 5 5 5 | 13 15 1 1 | 78 99 | 11446 | -0.009418 | | 6 5 5 5 | 8 16 1 1 | 73 100 | 11557 | -0.021497 | | 6 5 5 5 | 10 16 1 1 | 75 100 | 11559 | -0.010638 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.034274 | | 5 5 6 5 | 26 15 1 1 | 106 99 | 11474 | -0.009678 | | 5 5 6 5 | 8 16 1 1 | 88 100 | 11572 | -0.013492 | | 5 5 6 5 | 10 16 1 1 | 90 100 | 11574 | -0.007457 | | 5 5 6 5 | 23 16 1 1 | 103 100 | 11587 | -0.013590 | | 5 5 6 5 | 25 16 1 1 | 105 100 | 11589 | 0.018609 | | 5 5 6 5 | 13 20 1 1 | 93 104 | 12041 | -0.018475 | | 5 5 6 5 | 14 20 1 1 | 94 104 | 12042 | 0.013557 | | 5 5 6 5 | 28 20 1 1 | 108 104 | 12056 | -0.017458 | | 8 5 7 5 | 6 17 1 1 | 114 101 | 11714 | -0.012978 | | 8 5 7 5 | 1 20 1 1 | 109 104 | 12057 | 0.011394 | | 2 7 1 7 | 5 8 2 1 | 20 135 | 15564 | 0.007131 | | 8 7 7 7 | 2 6 1 1 | 110 133 | 15422 | 0.011134 | | 8 7 7 7 | 3 6 1 1 | 111 133 | 15423 | -0.008927 | | 4 7 1 5 | 3 11 1 1 | 3 76 | 22775 | 0.007176 | | 8 7 5 5 | 7 11 1 1 | 53 76 | 22825 | 0.010714 | | 8 7 5 5 | 8 11 1 1 | 54 76 | 22826 | -0.007444 | | 6 5 1 1 | 11 11 2 2 | 26 39 | 30650 | -0.007401 | | 6 5 1 1 | 13 11 2 2 | 28 39 | 30652 | 0.019966 | | 6 5 1 1 | 15 11 2 2 | 30 39 | 30654 | 0.007383 | | 6 5 1 1 | 8 12 2 2 | 23 40 | 30763 | -0.021074 | | 6 5 1 1 | 9 12 2 2 | 24 40 | 30764 | -0.016563 | | 6 5 1 1 | 10 12 2 2 | 25 40 | 30765 | -0.016370 | | 6 5 1 1 | 12 12 2 2 | 27 40 | 30767 | 0.009847 | | 6 5 1 1 | 8 13 1 2 | 8 41 | 30864 | 0.012526 | | 6 5 1 1 | 8 13 2 2 | 23 41 | 30879 | 0.012537 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.017399 | | 5 5 2 1 | 26 11 1 2 | 56 39 | 30680 | -0.020800 | | 5 5 2 1 | 28 11 1 2 | 58 39 | 30682 | -0.015516 | | 5 5 2 1 | 8 12 1 2 | 38 40 | 30778 | -0.015941 | | 5 5 2 1 | 9 12 1 2 | 39 40 | 30779 | -0.013660 | | 5 5 2 1 | 10 12 1 2 | 40 40 | 30780 | -0.013058 | | 5 5 2 1 | 12 12 1 2 | 42 40 | 30782 | 0.007388 | | 5 5 2 1 | 24 12 1 2 | 54 40 | 30794 | 0.011932 | | 5 5 2 1 | 25 12 1 2 | 55 40 | 30795 | -0.022076 | | 5 5 2 1 | 27 12 1 2 | 57 40 | 30797 | -0.007446 | | 5 5 2 1 | 20 13 1 2 | 50 41 | 30906 | 0.010957 | | 5 5 2 1 | 21 13 1 2 | 51 41 | 30907 | 0.017097 | | 5 5 2 1 | 22 13 1 2 | 52 41 | 30908 | 0.009562 | | 5 5 2 1 | 24 13 1 2 | 54 41 | 30910 | -0.009528 | | 8 5 3 1 | 7 13 1 2 | 65 41 | 30921 | 0.013924 | | 8 5 3 1 | 8 13 1 2 | 66 41 | 30922 | 0.012374 | | 2 5 5 1 | 1 13 1 2 | 67 41 | 30923 | 0.010415 | | 1 5 6 1 | 1 11 1 2 | 82 39 | 30706 | -0.017778 | | 1 5 6 1 | 2 11 1 2 | 83 39 | 30707 | 0.010481 | | 1 5 6 1 | 16 11 1 2 | 97 39 | 30721 | -0.013236 | | 1 5 6 1 | 17 11 1 2 | 98 39 | 30722 | 0.007413 | | 1 5 6 1 | 1 12 1 2 | 82 40 | 30822 | -0.012733 | | 1 5 6 1 | 2 12 1 2 | 83 40 | 30823 | 0.015797 | | 1 5 6 1 | 4 12 1 2 | 85 40 | 30825 | 0.011878 | | 4 5 7 1 | 4 11 1 2 | 112 39 | 30736 | -0.016000 | | 4 5 7 1 | 8 11 1 2 | 116 39 | 30740 | -0.008269 | | 4 5 7 1 | 1 12 1 2 | 109 40 | 30849 | 0.017417 | | 4 5 7 1 | 2 12 1 2 | 110 40 | 30850 | -0.008753 | | 1 7 6 3 | 18 12 1 1 | 99 83 | 35827 | -0.007962 | | 6 1 1 5 | 14 15 1 1 | 14 101 | 37830 | -0.010801 | | 6 1 1 5 | 8 17 1 1 | 8 103 | 38056 | -0.013407 | | 6 1 1 5 | 8 17 2 1 | 23 103 | 38071 | -0.009533 | | 6 1 1 5 | 1 22 1 1 | 1 108 | 38629 | -0.007662 | | 6 1 1 5 | 1 22 2 1 | 16 108 | 38644 | -0.008102 | | 5 1 2 5 | 2 21 1 1 | 32 107 | 38544 | 0.010998 | | 5 1 2 5 | 3 21 1 1 | 33 107 | 38545 | -0.014227 | | 5 1 2 5 | 21 27 1 1 | 51 113 | 39259 | -0.008717 | | 5 1 2 5 | 22 27 1 1 | 52 113 | 39260 | 0.008200 | | 8 1 3 5 | 5 19 1 1 | 63 105 | 38343 | 0.009152 | | 2 1 5 5 | 1 17 1 1 | 67 103 | 38115 | -0.008002 | | 2 1 5 5 | 12 19 1 1 | 78 105 | 38358 | 0.008415 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.025706 | | 1 1 6 5 | 17 15 1 1 | 98 101 | 37914 | -0.014696 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.011428 | | 4 1 7 5 | 5 15 1 1 | 113 101 | 37929 | -0.012577 | | 5 3 2 7 | 16 6 1 1 | 46 134 | 41690 | 0.008002 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.015030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.007099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5239 % Double Excitation Contribution : 8.4761 % ||T1||/||T2|| : 3.2860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.836145 | | 2 1 | 1 2 | 16 | | 0.386584 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.068762 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.126686 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.119174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191336 Printed all double excitations greater than 0.058227 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= 0.931653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514190 13.991817 2 0.931700 25.352846 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.866166076220225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4949 % Double Excitation Contribution : 4.5051 % ||T1||/||T2|| : 4.6040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.969309 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.044970 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.075038 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.047616 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051611 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.090931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8750 % Double Excitation Contribution : 3.1250 % ||T1||/||T2|| : 5.5677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.753144 | | 5 6 | 3 1 | 83 | | -0.597708 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011112 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 2359 | 0.008734 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.015136 | | 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.007713 | | 5 1 6 1 | 26 13 1 2 | 106 40 | 4630 | -0.011158 | | 5 1 6 1 | 27 13 1 2 | 107 40 | 4631 | 0.008685 | | 4 3 3 3 | 3 2 1 1 | 60 71 | 8180 | 0.011158 | | 4 3 3 3 | 4 2 1 1 | 61 71 | 8181 | -0.008685 | | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.007737 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.024102 | | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.033892 | | 2 5 1 5 | 1 17 2 1 | 16 101 | 11616 | 0.011718 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.021854 | | 2 5 1 5 | 14 18 1 1 | 14 102 | 11730 | 0.016984 | | 2 5 1 5 | 15 18 1 1 | 15 102 | 11731 | -0.008941 | | 2 5 1 5 | 8 20 1 1 | 8 104 | 11956 | -0.010777 | | 2 5 1 5 | 9 20 1 1 | 9 104 | 11957 | -0.010535 | | 2 5 1 5 | 12 20 1 1 | 12 104 | 11960 | -0.011842 | | 2 5 1 5 | 3 22 1 1 | 3 106 | 12183 | -0.008718 | | 2 5 1 5 | 14 24 2 1 | 29 108 | 12441 | 0.007374 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.013337 | | 1 5 2 5 | 16 16 1 1 | 46 100 | 11530 | -0.010694 | | 1 5 2 5 | 20 16 1 1 | 50 100 | 11534 | -0.007405 | | 1 5 2 5 | 1 17 1 1 | 31 101 | 11631 | 0.009491 | | 1 5 2 5 | 18 17 1 1 | 48 101 | 11648 | 0.007690 | | 1 5 2 5 | 11 18 1 1 | 41 102 | 11757 | -0.016967 | | 1 5 2 5 | 12 18 1 1 | 42 102 | 11758 | 0.010113 | | 1 5 2 5 | 26 18 1 1 | 56 102 | 11772 | -0.015046 | | 1 5 2 5 | 10 19 1 1 | 40 103 | 11872 | -0.011121 | | 1 5 2 5 | 11 19 1 1 | 41 103 | 11873 | 0.008913 | | 1 5 2 5 | 5 20 1 1 | 35 104 | 11983 | -0.011283 | | 1 5 2 5 | 7 20 1 1 | 37 104 | 11985 | -0.008488 | | 1 5 2 5 | 20 20 1 1 | 50 104 | 11998 | -0.013250 | | 1 5 2 5 | 22 20 1 1 | 52 104 | 12000 | -0.009014 | | 1 5 2 5 | 24 25 1 1 | 54 109 | 12582 | -0.007133 | | 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.013631 | | 4 5 3 5 | 8 20 1 1 | 65 104 | 12013 | -0.009556 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.007976 | | 6 5 5 5 | 13 15 1 1 | 78 99 | 11446 | -0.009382 | | 6 5 5 5 | 8 16 1 1 | 73 100 | 11557 | -0.021392 | | 6 5 5 5 | 10 16 1 1 | 75 100 | 11559 | -0.010641 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.033616 | | 5 5 6 5 | 26 15 1 1 | 106 99 | 11474 | -0.009641 | | 5 5 6 5 | 8 16 1 1 | 88 100 | 11572 | -0.013398 | | 5 5 6 5 | 10 16 1 1 | 90 100 | 11574 | -0.007458 | | 5 5 6 5 | 23 16 1 1 | 103 100 | 11587 | -0.013529 | | 5 5 6 5 | 25 16 1 1 | 105 100 | 11589 | 0.018586 | | 5 5 6 5 | 13 20 1 1 | 93 104 | 12041 | -0.018432 | | 5 5 6 5 | 14 20 1 1 | 94 104 | 12042 | 0.013544 | | 5 5 6 5 | 28 20 1 1 | 108 104 | 12056 | -0.017412 | | 8 5 7 5 | 6 17 1 1 | 114 101 | 11714 | -0.012940 | | 8 5 7 5 | 1 20 1 1 | 109 104 | 12057 | 0.011382 | | 2 7 1 7 | 5 8 2 1 | 20 135 | 15564 | 0.007133 | | 8 7 7 7 | 2 6 1 1 | 110 133 | 15422 | 0.011121 | | 8 7 7 7 | 3 6 1 1 | 111 133 | 15423 | -0.008913 | | 4 7 1 5 | 3 11 1 1 | 3 76 | 22775 | 0.007135 | | 8 7 5 5 | 7 11 1 1 | 53 76 | 22825 | 0.010614 | | 8 7 5 5 | 8 11 1 1 | 54 76 | 22826 | -0.007440 | | 6 5 1 1 | 11 11 2 2 | 26 39 | 30650 | -0.007394 | | 6 5 1 1 | 13 11 2 2 | 28 39 | 30652 | 0.019956 | | 6 5 1 1 | 15 11 2 2 | 30 39 | 30654 | 0.007382 | | 6 5 1 1 | 8 12 2 2 | 23 40 | 30763 | -0.021001 | | 6 5 1 1 | 9 12 2 2 | 24 40 | 30764 | -0.016535 | | 6 5 1 1 | 10 12 2 2 | 25 40 | 30765 | -0.016365 | | 6 5 1 1 | 12 12 2 2 | 27 40 | 30767 | 0.009850 | | 6 5 1 1 | 8 13 1 2 | 8 41 | 30864 | 0.012505 | | 6 5 1 1 | 8 13 2 2 | 23 41 | 30879 | 0.012510 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.017379 | | 5 5 2 1 | 26 11 1 2 | 56 39 | 30680 | -0.020779 | | 5 5 2 1 | 28 11 1 2 | 58 39 | 30682 | -0.015511 | | 5 5 2 1 | 8 12 1 2 | 38 40 | 30778 | -0.015868 | | 5 5 2 1 | 9 12 1 2 | 39 40 | 30779 | -0.013635 | | 5 5 2 1 | 10 12 1 2 | 40 40 | 30780 | -0.013049 | | 5 5 2 1 | 12 12 1 2 | 42 40 | 30782 | 0.007391 | | 5 5 2 1 | 24 12 1 2 | 54 40 | 30794 | 0.011924 | | 5 5 2 1 | 25 12 1 2 | 55 40 | 30795 | -0.022056 | | 5 5 2 1 | 27 12 1 2 | 57 40 | 30797 | -0.007440 | | 5 5 2 1 | 20 13 1 2 | 50 41 | 30906 | 0.010932 | | 5 5 2 1 | 21 13 1 2 | 51 41 | 30907 | 0.017069 | | 5 5 2 1 | 22 13 1 2 | 52 41 | 30908 | 0.009550 | | 5 5 2 1 | 24 13 1 2 | 54 41 | 30910 | -0.009518 | | 8 5 3 1 | 7 13 1 2 | 65 41 | 30921 | 0.013888 | | 8 5 3 1 | 8 13 1 2 | 66 41 | 30922 | 0.012351 | | 2 5 5 1 | 1 13 1 2 | 67 41 | 30923 | 0.010401 | | 1 5 6 1 | 1 11 1 2 | 82 39 | 30706 | -0.017748 | | 1 5 6 1 | 2 11 1 2 | 83 39 | 30707 | 0.010480 | | 1 5 6 1 | 16 11 1 2 | 97 39 | 30721 | -0.013203 | | 1 5 6 1 | 17 11 1 2 | 98 39 | 30722 | 0.007412 | | 1 5 6 1 | 1 12 1 2 | 82 40 | 30822 | -0.012714 | | 1 5 6 1 | 2 12 1 2 | 83 40 | 30823 | 0.015769 | | 1 5 6 1 | 4 12 1 2 | 85 40 | 30825 | 0.011860 | | 4 5 7 1 | 4 11 1 2 | 112 39 | 30736 | -0.015960 | | 4 5 7 1 | 8 11 1 2 | 116 39 | 30740 | -0.008266 | | 4 5 7 1 | 1 12 1 2 | 109 40 | 30849 | 0.017387 | | 4 5 7 1 | 2 12 1 2 | 110 40 | 30850 | -0.008746 | | 1 7 6 3 | 18 12 1 1 | 99 83 | 35827 | -0.007954 | | 6 1 1 5 | 14 15 1 1 | 14 101 | 37830 | -0.010745 | | 6 1 1 5 | 8 17 1 1 | 8 103 | 38056 | -0.013135 | | 6 1 1 5 | 8 17 2 1 | 23 103 | 38071 | -0.009308 | | 6 1 1 5 | 1 22 1 1 | 1 108 | 38629 | -0.007658 | | 6 1 1 5 | 1 22 2 1 | 16 108 | 38644 | -0.008094 | | 5 1 2 5 | 2 21 1 1 | 32 107 | 38544 | 0.010988 | | 5 1 2 5 | 3 21 1 1 | 33 107 | 38545 | -0.014216 | | 5 1 2 5 | 21 27 1 1 | 51 113 | 39259 | -0.008715 | | 5 1 2 5 | 22 27 1 1 | 52 113 | 39260 | 0.008195 | | 8 1 3 5 | 5 19 1 1 | 63 105 | 38343 | 0.009138 | | 2 1 5 5 | 1 17 1 1 | 67 103 | 38115 | -0.007982 | | 2 1 5 5 | 12 19 1 1 | 78 105 | 38358 | 0.008400 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.025246 | | 1 1 6 5 | 17 15 1 1 | 98 101 | 37914 | -0.014630 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.011235 | | 4 1 7 5 | 5 15 1 1 | 113 101 | 37929 | -0.012514 | | 5 3 2 7 | 16 6 1 1 | 46 134 | 41690 | 0.007982 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.014714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.007071 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513476 13.972380 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513474 13.972336 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 -198.284392108626292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6567 % Double Excitation Contribution : 4.3433 % ||T1||/||T2|| : 4.6930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.970166 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.043782 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.072117 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.046546 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050737 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.088039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.041681 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.046800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4968025983 13.5186863799 2 0.8745371464 23.7973662957 3 1.0436286097 28.3985790706 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.301063438853646 @@ 2 2 -197.923328890823058 @@ 2 3 -197.754237427508059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5459 % Double Excitation Contribution (+/-): 0.4163 % / 1.0377 % ||T1||/||T2|| : 8.2325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.976075 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.032437 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.037859 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.042431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0237 % Double Excitation Contribution (+/-): 0.2405 % / 0.7358 % ||T1||/||T2|| : 10.0712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.708570 | | 5 6 | 3 1 | 83 | | -0.654696 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005120 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 2359 | 0.004763 | | 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.005284 | | 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.006773 | | 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.006009 | | 5 1 6 1 | 16 11 1 2 | 96 38 | (-) 4388 | -0.004565 | | 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.005234 | | 5 1 6 1 | 27 13 1 2 | 107 40 | (-) 4631 | 0.004895 | | 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.005234 | | 4 3 3 3 | 4 2 1 1 | 61 71 | (-) 8181 | -0.004895 | | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.004609 | | 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.004476 | | 2 5 1 5 | 6 15 2 1 | 21 99 | (-) 11389 | -0.003987 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.010974 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.016160 | | 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.004436 | | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.014381 | | 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.006784 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.005170 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.008520 | | 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.005316 | | 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | 0.006361 | | 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | 0.005303 | | 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | 0.006046 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.005675 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.008867 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.005986 | | 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | -0.004106 | | 1 5 2 5 | 11 18 1 1 | 41 102 | (-) 11757 | -0.004757 | | 1 5 2 5 | 26 18 1 1 | 56 102 | (+) 11772 | -0.005162 | | 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.008102 | | 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | -0.005222 | | 1 5 2 5 | 11 19 1 1 | 41 103 | (-) 11873 | 0.004895 | | 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | -0.006893 | | 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | 0.006486 | | 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | -0.004718 | | 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | 0.004456 | | 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | -0.005797 | | 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | 0.006802 | | 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | 0.004601 | | 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.006304 | | 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.008745 | | 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | -0.005208 | | 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | 0.004721 | | 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.005091 | | 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.004147 | | 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.009600 | | 6 5 5 5 | 8 16 1 1 | 73 100 | (-) 11557 | 0.006688 | | 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.008204 | | 6 5 5 5 | 10 16 1 1 | 75 100 | (-) 11559 | 0.004008 | | 6 5 5 5 | 10 17 1 1 | 75 101 | (+) 11675 | -0.004386 | | 6 5 5 5 | 12 17 1 1 | 77 101 | (+) 11677 | 0.004178 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.010357 | | 5 5 6 5 | 8 16 1 1 | 88 100 | (+) 11572 | -0.004067 | | 5 5 6 5 | 8 16 1 1 | 88 100 | (-) 11572 | 0.005326 | | 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.005722 | | 5 5 6 5 | 25 16 1 1 | 105 100 | (-) 11589 | -0.005379 | | 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.009171 | | 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.004912 | | 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.006674 | | 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.006845 | | 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | 0.005089 | | 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | -0.007847 | | 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | 0.008972 | | 8 5 7 5 | 6 17 1 1 | 114 101 | (+) 11714 | -0.004233 | | 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.006651 | | 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | 0.004546 | | 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | -0.005766 | | 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.005222 | | 8 7 7 7 | 3 6 1 1 | 111 133 | (-) 15423 | -0.004895 | | 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.004696 | | 4 3 1 1 | 7 9 2 2 | 15 24 | (+) 18419 | -0.005042 | | 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.006242 | | 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.006556 | | 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.005037 | | 6 3 7 1 | 10 11 1 2 | 79 26 | (+) 18651 | -0.004683 | | 4 7 1 5 | 3 13 1 1 | 3 78 | (-) 22943 | -0.004411 | | 8 7 5 5 | 7 11 1 1 | 53 76 | (-) 22825 | -0.005721 | | 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.010477 | | 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007742 | | 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.010894 | | 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.007438 | | 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.008538 | | 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004450 | | 6 5 1 1 | 8 13 1 2 | 8 41 | (+) 30864 | 0.005160 | | 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.006799 | | 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.008680 | | 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | 0.004567 | | 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.007274 | | 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008928 | | 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | 0.007071 | | 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.007669 | | 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.006279 | | 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.006148 | | 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.004197 | | 5 5 2 1 | 25 12 1 2 | 55 40 | (-) 30795 | 0.005467 | | 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.014742 | | 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.006682 | | 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.009713 | | 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.007564 | | 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.006758 | | 2 5 5 1 | 1 13 1 2 | 67 41 | (-) 30923 | -0.005759 | | 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.007835 | | 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.004644 | | 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.004917 | | 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.006361 | | 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.008016 | | 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.009638 | | 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | -0.006769 | | 1 5 6 1 | 23 15 1 2 | 104 43 | (-) 31192 | -0.004178 | | 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.007775 | | 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.008023 | | 4 5 7 1 | 2 12 1 2 | 110 40 | (-) 30850 | 0.004210 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.008682 | | 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.011170 | | 6 1 1 5 | 8 17 2 1 | 23 103 | (-) 38071 | 0.005205 | | 6 1 1 5 | 1 22 2 1 | 16 108 | (+) 38644 | -0.004118 | | 5 1 2 5 | 3 21 1 1 | 33 107 | (-) 38545 | 0.004557 | | 2 1 5 5 | 12 19 1 1 | 78 105 | (-) 38358 | -0.004069 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.006719 | | 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.004598 | | 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.006005 | | 8 3 1 5 | 5 10 1 1 | 5 76 | (-) 49109 | 0.006014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.003952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0813 % Double Excitation Contribution (+/-): 0.7009 % / 2.2178 % ||T1||/||T2|| : 5.7673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.786972 | | 2 1 | 1 2 | 16 | | 0.382829 | | 5 6 | 3 1 | 83 | | -0.343970 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.077849 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.050229 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.055822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034169 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= 1.043629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496785 13.518213 2 0.874535 23.797311 3 1.043620 28.398333 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.754246454243230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5459 % Double Excitation Contribution (+/-): 0.4163 % / 1.0377 % ||T1||/||T2|| : 8.2324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.976076 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.032438 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.037859 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.042431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0237 % Double Excitation Contribution (+/-): 0.2405 % / 0.7358 % ||T1||/||T2|| : 10.0712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.708571 | | 5 6 | 3 1 | 83 | | -0.654696 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005120 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 2359 | 0.004763 | | 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.005284 | | 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.006773 | | 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.006009 | | 5 1 6 1 | 16 11 1 2 | 96 38 | (-) 4388 | -0.004565 | | 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.005234 | | 5 1 6 1 | 27 13 1 2 | 107 40 | (-) 4631 | 0.004895 | | 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.005234 | | 4 3 3 3 | 4 2 1 1 | 61 71 | (-) 8181 | -0.004895 | | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.004609 | | 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.004476 | | 2 5 1 5 | 6 15 2 1 | 21 99 | (-) 11389 | -0.003987 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.010974 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.016159 | | 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.004436 | | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.014381 | | 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.006784 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.005170 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.008520 | | 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.005316 | | 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | 0.006361 | | 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | 0.005303 | | 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | 0.006046 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.005675 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.008866 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.005986 | | 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | -0.004106 | | 1 5 2 5 | 11 18 1 1 | 41 102 | (-) 11757 | -0.004757 | | 1 5 2 5 | 26 18 1 1 | 56 102 | (+) 11772 | -0.005162 | | 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.008102 | | 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | -0.005222 | | 1 5 2 5 | 11 19 1 1 | 41 103 | (-) 11873 | 0.004895 | | 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | -0.006893 | | 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | 0.006486 | | 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | -0.004718 | | 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | 0.004456 | | 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | -0.005797 | | 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | 0.006802 | | 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | 0.004601 | | 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.006304 | | 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.008745 | | 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | -0.005208 | | 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | 0.004721 | | 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.005091 | | 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.004147 | | 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.009600 | | 6 5 5 5 | 8 16 1 1 | 73 100 | (-) 11557 | 0.006688 | | 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.008204 | | 6 5 5 5 | 10 16 1 1 | 75 100 | (-) 11559 | 0.004008 | | 6 5 5 5 | 10 17 1 1 | 75 101 | (+) 11675 | -0.004386 | | 6 5 5 5 | 12 17 1 1 | 77 101 | (+) 11677 | 0.004178 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.010356 | | 5 5 6 5 | 8 16 1 1 | 88 100 | (+) 11572 | -0.004067 | | 5 5 6 5 | 8 16 1 1 | 88 100 | (-) 11572 | 0.005326 | | 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.005722 | | 5 5 6 5 | 25 16 1 1 | 105 100 | (-) 11589 | -0.005379 | | 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.009171 | | 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.004912 | | 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.006674 | | 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.006845 | | 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | 0.005089 | | 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | -0.007847 | | 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | 0.008972 | | 8 5 7 5 | 6 17 1 1 | 114 101 | (+) 11714 | -0.004233 | | 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.006651 | | 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | 0.004546 | | 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | -0.005766 | | 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.005222 | | 8 7 7 7 | 3 6 1 1 | 111 133 | (-) 15423 | -0.004895 | | 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.004696 | | 4 3 1 1 | 7 9 2 2 | 15 24 | (+) 18419 | -0.005042 | | 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.006242 | | 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.006556 | | 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.005037 | | 6 3 7 1 | 10 11 1 2 | 79 26 | (+) 18651 | -0.004683 | | 4 7 1 5 | 3 13 1 1 | 3 78 | (-) 22943 | -0.004411 | | 8 7 5 5 | 7 11 1 1 | 53 76 | (-) 22825 | -0.005721 | | 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.010477 | | 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007742 | | 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.010894 | | 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.007438 | | 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.008538 | | 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004450 | | 6 5 1 1 | 8 13 1 2 | 8 41 | (+) 30864 | 0.005160 | | 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.006799 | | 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.008681 | | 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | 0.004567 | | 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.007274 | | 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008928 | | 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | 0.007071 | | 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.007669 | | 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.006278 | | 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.006148 | | 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.004197 | | 5 5 2 1 | 25 12 1 2 | 55 40 | (-) 30795 | 0.005467 | | 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.014742 | | 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.006682 | | 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.009713 | | 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.007564 | | 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.006758 | | 2 5 5 1 | 1 13 1 2 | 67 41 | (-) 30923 | -0.005759 | | 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.007835 | | 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.004644 | | 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.004917 | | 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.006361 | | 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.008016 | | 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.009638 | | 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | -0.006769 | | 1 5 6 1 | 23 15 1 2 | 104 43 | (-) 31192 | -0.004178 | | 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.007775 | | 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.008023 | | 4 5 7 1 | 2 12 1 2 | 110 40 | (-) 30850 | 0.004210 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.008682 | | 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.011170 | | 6 1 1 5 | 8 17 2 1 | 23 103 | (-) 38071 | 0.005205 | | 6 1 1 5 | 1 22 2 1 | 16 108 | (+) 38644 | -0.004118 | | 5 1 2 5 | 3 21 1 1 | 33 107 | (-) 38545 | 0.004557 | | 2 1 5 5 | 12 19 1 1 | 78 105 | (-) 38358 | -0.004069 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.006719 | | 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.004598 | | 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.006005 | | 8 3 1 5 | 5 10 1 1 | 5 76 | (-) 49109 | 0.006014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.003952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0813 % Double Excitation Contribution (+/-): 0.7009 % / 2.2178 % ||T1||/||T2|| : 5.7673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.786972 | | 2 1 | 1 2 | 16 | | 0.382829 | | 5 6 | 3 1 | 83 | | -0.343975 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.077849 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.050229 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.055822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034168 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= 0.874535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496407 13.507913 2 0.874596 23.798959 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.923270349120628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5728 % Double Excitation Contribution (+/-): 0.4081 % / 1.0190 % ||T1||/||T2|| : 8.3108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.976243 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.031734 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.037153 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.041730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0323 % Double Excitation Contribution (+/-): 0.2383 % / 0.7294 % ||T1||/||T2|| : 10.1163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.708904 | | 5 6 | 3 1 | 83 | | -0.654439 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005114 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 2359 | 0.004757 | | 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.005262 | | 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.006755 | | 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.005946 | | 5 1 6 1 | 16 11 1 2 | 96 38 | (-) 4388 | -0.004525 | | 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.005226 | | 5 1 6 1 | 27 13 1 2 | 107 40 | (-) 4631 | 0.004887 | | 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.005226 | | 4 3 3 3 | 4 2 1 1 | 61 71 | (-) 8181 | -0.004887 | | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.004505 | | 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.004406 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.010609 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.015735 | | 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.004413 | | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.014263 | | 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.006774 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.005094 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.008440 | | 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.005299 | | 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | 0.006346 | | 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | 0.005288 | | 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | 0.006040 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.005601 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.008743 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.005927 | | 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | -0.004103 | | 1 5 2 5 | 11 18 1 1 | 41 102 | (-) 11757 | -0.004734 | | 1 5 2 5 | 26 18 1 1 | 56 102 | (+) 11772 | -0.005120 | | 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.008040 | | 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | -0.005215 | | 1 5 2 5 | 11 19 1 1 | 41 103 | (-) 11873 | 0.004888 | | 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | -0.006876 | | 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | 0.006472 | | 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | -0.004712 | | 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | 0.004453 | | 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | -0.005781 | | 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | 0.006784 | | 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | 0.004597 | | 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.006197 | | 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.008618 | | 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | -0.005195 | | 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | 0.004708 | | 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.005020 | | 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.004141 | | 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.009562 | | 6 5 5 5 | 8 16 1 1 | 73 100 | (-) 11557 | 0.006645 | | 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.008191 | | 6 5 5 5 | 10 16 1 1 | 75 100 | (-) 11559 | 0.004006 | | 6 5 5 5 | 10 17 1 1 | 75 101 | (+) 11675 | -0.004376 | | 6 5 5 5 | 12 17 1 1 | 77 101 | (+) 11677 | 0.004175 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.010058 | | 5 5 6 5 | 8 16 1 1 | 88 100 | (+) 11572 | -0.004030 | | 5 5 6 5 | 8 16 1 1 | 88 100 | (-) 11572 | 0.005286 | | 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.005693 | | 5 5 6 5 | 25 16 1 1 | 105 100 | (-) 11589 | -0.005379 | | 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.009145 | | 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.004902 | | 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.006662 | | 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.006840 | | 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | 0.005079 | | 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | -0.007823 | | 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | 0.008948 | | 8 5 7 5 | 6 17 1 1 | 114 101 | (+) 11714 | -0.004222 | | 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.006630 | | 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | 0.004540 | | 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | -0.005759 | | 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.005215 | | 8 7 7 7 | 3 6 1 1 | 111 133 | (-) 15423 | -0.004888 | | 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.004665 | | 4 3 1 1 | 7 9 2 2 | 15 24 | (+) 18419 | -0.005026 | | 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.006228 | | 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.006543 | | 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.005030 | | 6 3 7 1 | 10 11 1 2 | 79 26 | (+) 18651 | -0.004677 | | 4 7 1 5 | 3 13 1 1 | 3 78 | (-) 22943 | -0.004402 | | 8 7 5 5 | 7 11 1 1 | 53 76 | (-) 22825 | -0.005607 | | 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.010401 | | 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007739 | | 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.010848 | | 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.007424 | | 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.008530 | | 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004450 | | 6 5 1 1 | 8 13 1 2 | 8 41 | (+) 30864 | 0.005148 | | 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.006786 | | 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.008667 | | 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | 0.004567 | | 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.007260 | | 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008914 | | 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | 0.007068 | | 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.007633 | | 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.006264 | | 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.006143 | | 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.004191 | | 5 5 2 1 | 25 12 1 2 | 55 40 | (-) 30795 | 0.005465 | | 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.014692 | | 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.006670 | | 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.009700 | | 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.007542 | | 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.006744 | | 2 5 5 1 | 1 13 1 2 | 67 41 | (-) 30923 | -0.005752 | | 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.007819 | | 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.004643 | | 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.004901 | | 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.006344 | | 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.008000 | | 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.009617 | | 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | -0.006759 | | 1 5 6 1 | 23 15 1 2 | 104 43 | (-) 31192 | -0.004171 | | 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.007756 | | 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.008006 | | 4 5 7 1 | 2 12 1 2 | 110 40 | (-) 30850 | 0.004206 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.008633 | | 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.011111 | | 6 1 1 5 | 8 17 2 1 | 23 103 | (-) 38071 | 0.005065 | | 6 1 1 5 | 1 22 1 1 | 1 108 | (-) 38629 | 0.003937 | | 6 1 1 5 | 1 22 2 1 | 16 108 | (+) 38644 | -0.004112 | | 5 1 2 5 | 3 21 1 1 | 33 107 | (-) 38545 | 0.004552 | | 2 1 5 5 | 12 19 1 1 | 78 105 | (-) 38358 | -0.004060 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.006566 | | 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.004568 | | 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.005969 | | 8 3 1 5 | 5 10 1 1 | 5 76 | (-) 49109 | 0.005988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.003935 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495716 13.489130 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495714 13.489059 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 -198.302152236159969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6201 % Double Excitation Contribution (+/-): 0.3939 % / 0.9860 % ||T1||/||T2|| : 8.4541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.976547 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.030513 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.035913 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.040489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023493 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.079447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5145148574 14.0006614674 2 0.9316528855 25.3515646180 3 1.0754909748 29.2655981290 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.283351179758824 @@ 3 2 -197.866213151679830 @@ 3 3 -197.722375062415068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4231 % Double Excitation Contribution : 4.5769 % ||T1||/||T2|| : 4.5660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.968930 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.048082 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051984 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.076340 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.045497 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.092207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8499 % Double Excitation Contribution : 3.1501 % ||T1||/||T2|| : 5.5448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.752751 | | 5 7 | 3 1 | 91 | | -0.597994 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011122 | | 1 1 3 1 | 1 21 1 1 | 39 21 | 2359 | 0.008746 | | 1 1 3 1 | 16 11 1 2 | 54 38 | 4346 | 0.011174 | | 1 1 3 1 | 17 11 1 2 | 55 38 | 4347 | -0.008700 | | 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.007777 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.015236 | | 8 1 6 1 | 2 23 1 2 | 82 50 | 5766 | 0.011174 | | 8 1 6 1 | 3 23 1 2 | 83 50 | 5767 | -0.008700 | | 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.013816 | | 3 5 1 5 | 7 26 2 1 | 22 110 | 12666 | -0.010784 | | 3 5 1 5 | 11 26 2 1 | 26 110 | 12670 | -0.007406 | | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.034118 | | 3 5 1 5 | 7 27 1 1 | 7 111 | 12767 | 0.011717 | | 3 5 1 5 | 9 27 2 1 | 24 111 | 12784 | 0.007692 | | 3 5 1 5 | 2 28 2 1 | 17 112 | 12893 | -0.015126 | | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.013502 | | 4 5 2 5 | 2 28 1 1 | 32 112 | 12908 | -0.017057 | | 4 5 2 5 | 3 28 1 1 | 33 112 | 12909 | 0.010117 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.008082 | | 1 5 3 5 | 16 25 1 1 | 54 109 | 12582 | -0.009418 | | 1 5 3 5 | 11 26 1 1 | 49 110 | 12693 | -0.013493 | | 1 5 3 5 | 13 26 1 1 | 51 110 | 12695 | -0.007457 | | 1 5 3 5 | 26 26 1 1 | 64 110 | 12708 | -0.021497 | | 7 5 5 5 | 13 15 1 1 | 78 99 | 11446 | 0.011134 | | 7 5 5 5 | 14 15 1 1 | 79 99 | 11447 | -0.008927 | | 7 5 5 5 | 1 26 1 1 | 66 110 | 12710 | -0.010638 | | 7 5 5 5 | 14 26 1 1 | 79 110 | 12723 | -0.013589 | | 7 5 5 5 | 10 27 1 1 | 75 111 | 12835 | -0.012978 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.024716 | | 8 5 6 5 | 1 26 1 1 | 81 110 | 12725 | 0.018609 | | 5 5 7 5 | 16 16 1 1 | 104 100 | 11588 | 0.007131 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.007885 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.034283 | | 5 5 7 5 | 9 25 1 1 | 97 109 | 12625 | -0.009679 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.022066 | | 5 5 7 5 | 20 26 1 1 | 108 110 | 12752 | 0.009496 | | 5 5 7 5 | 18 27 1 1 | 106 111 | 12866 | 0.017002 | | 5 5 7 5 | 19 27 1 1 | 107 111 | 12867 | -0.008961 | | 3 6 1 6 | 1 1 2 1 | 16 113 | 13008 | 0.011134 | | 3 6 1 6 | 2 1 2 1 | 17 113 | 13009 | -0.008927 | | 3 6 1 6 | 11 2 1 1 | 11 114 | 13119 | -0.013286 | | 3 6 1 6 | 13 2 1 1 | 13 114 | 13121 | -0.009021 | | 3 6 1 6 | 11 2 2 1 | 26 114 | 13134 | -0.011315 | | 3 6 1 6 | 13 2 2 1 | 28 114 | 13136 | -0.008493 | | 3 6 1 6 | 5 6 1 1 | 5 118 | 13577 | 0.007376 | | 3 6 1 6 | 15 7 2 1 | 30 119 | 13718 | 0.007131 | | 1 6 3 6 | 3 2 1 1 | 41 114 | 13149 | -0.009576 | | 7 6 5 6 | 4 2 1 1 | 69 114 | 13177 | -0.017457 | | 7 6 5 6 | 5 2 1 1 | 70 114 | 13178 | 0.011394 | | 8 6 6 6 | 4 2 1 1 | 84 114 | 13192 | -0.018475 | | 8 6 6 6 | 5 2 1 1 | 85 114 | 13193 | 0.013556 | | 5 6 7 6 | 12 1 1 1 | 100 113 | 13092 | -0.010802 | | 5 6 7 6 | 13 1 1 1 | 101 113 | 13093 | -0.010565 | | 5 6 7 6 | 16 1 1 1 | 104 113 | 13096 | -0.011852 | | 5 6 7 6 | 22 3 1 1 | 110 115 | 13334 | -0.008738 | | 3 5 2 6 | 5 17 1 1 | 21 97 | 24557 | 0.010715 | | 3 5 2 6 | 6 17 1 1 | 22 97 | 24558 | -0.007444 | | 7 5 6 6 | 1 16 1 1 | 55 96 | 24507 | 0.007176 | | 7 5 1 1 | 10 21 1 2 | 10 49 | 31794 | -0.007401 | | 7 5 1 1 | 12 21 1 2 | 12 49 | 31796 | 0.019966 | | 7 5 1 1 | 14 21 1 2 | 14 49 | 31798 | 0.007383 | | 7 5 1 1 | 7 22 1 2 | 7 50 | 31907 | -0.015940 | | 7 5 1 1 | 8 22 1 2 | 8 50 | 31908 | -0.013660 | | 7 5 1 1 | 9 22 1 2 | 9 50 | 31909 | -0.013058 | | 7 5 1 1 | 11 22 1 2 | 11 50 | 31911 | 0.007388 | | 7 5 1 1 | 7 22 2 2 | 22 50 | 31922 | -0.021074 | | 7 5 1 1 | 8 22 2 2 | 23 50 | 31923 | -0.016563 | | 7 5 1 1 | 9 22 2 2 | 24 50 | 31924 | -0.016371 | | 7 5 1 1 | 11 22 2 2 | 26 50 | 31926 | 0.009847 | | 7 5 1 1 | 7 23 1 2 | 7 51 | 32023 | 0.012537 | | 8 5 2 1 | 8 22 1 2 | 38 50 | 31938 | 0.011932 | | 8 5 2 1 | 4 23 1 2 | 34 51 | 32050 | 0.013923 | | 8 5 2 1 | 5 23 1 2 | 35 51 | 32051 | 0.012374 | | 8 5 2 1 | 6 23 1 2 | 36 51 | 32052 | 0.010415 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.017399 | | 5 5 3 1 | 2 21 1 2 | 40 49 | 31824 | -0.020800 | | 5 5 3 1 | 4 21 1 2 | 42 49 | 31826 | -0.015516 | | 5 5 3 1 | 28 21 1 2 | 66 49 | 31850 | -0.013235 | | 5 5 3 1 | 1 22 1 2 | 39 50 | 31939 | -0.022076 | | 5 5 3 1 | 3 22 1 2 | 41 50 | 31941 | -0.007446 | | 5 5 3 1 | 28 22 1 2 | 66 50 | 31966 | -0.012732 | | 5 5 3 1 | 11 23 1 2 | 49 51 | 32065 | 0.010957 | | 5 5 3 1 | 12 23 1 2 | 50 51 | 32066 | 0.017097 | | 5 5 3 1 | 13 23 1 2 | 51 51 | 32067 | 0.009562 | | 5 5 3 1 | 15 23 1 2 | 53 51 | 32069 | -0.009528 | | 3 5 5 1 | 1 21 1 2 | 67 49 | 31851 | 0.007413 | | 3 5 5 1 | 15 21 1 2 | 81 49 | 31865 | -0.017778 | | 3 5 5 1 | 1 22 1 2 | 67 50 | 31967 | 0.015797 | | 3 5 5 1 | 3 22 1 2 | 69 50 | 31969 | 0.011878 | | 4 5 6 1 | 1 21 1 2 | 82 49 | 31866 | 0.010481 | | 1 5 7 1 | 7 21 1 2 | 96 49 | 31880 | -0.016000 | | 1 5 7 1 | 11 21 1 2 | 100 49 | 31884 | -0.008269 | | 1 5 7 1 | 4 22 1 2 | 93 50 | 31993 | 0.012525 | | 1 5 7 1 | 19 22 1 2 | 108 50 | 32008 | 0.017417 | | 1 5 7 1 | 20 22 1 2 | 109 50 | 32009 | -0.008752 | | 1 7 7 3 | 10 12 1 1 | 99 83 | 35827 | -0.007962 | | 7 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.008002 | | 7 1 1 5 | 7 27 1 1 | 7 113 | 39215 | -0.013407 | | 5 1 3 5 | 13 27 1 1 | 51 113 | 39259 | 0.008002 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.011431 | | 4 1 6 5 | 1 25 1 1 | 82 111 | 39058 | -0.012577 | | 1 1 7 5 | 25 24 1 1 | 114 110 | 38974 | -0.010802 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.025708 | | 1 1 7 5 | 8 25 1 1 | 97 111 | 39073 | -0.014697 | | 1 1 7 5 | 19 26 1 1 | 108 112 | 39200 | -0.009532 | | 7 2 1 6 | 1 4 2 1 | 16 117 | 39688 | 0.010998 | | 7 2 1 6 | 2 4 2 1 | 17 117 | 39689 | -0.014226 | | 8 2 2 6 | 5 10 1 1 | 35 123 | 40403 | -0.008717 | | 8 2 2 6 | 6 10 1 1 | 36 123 | 40404 | 0.008200 | | 5 2 3 6 | 9 2 1 1 | 47 115 | 39487 | 0.008415 | | 5 2 3 6 | 24 2 1 1 | 62 115 | 39502 | 0.009152 | | 1 2 7 6 | 12 4 1 1 | 101 117 | 39773 | -0.008102 | | 1 2 7 6 | 27 4 1 1 | 116 117 | 39788 | -0.007662 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.015030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.007099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5140 % Double Excitation Contribution : 8.4860 % ||T1||/||T2|| : 3.2839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.836122 | | 3 1 | 1 2 | 16 | | 0.386554 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.068785 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.119359 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.126838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191326 Printed all double excitations greater than 0.058261 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= 1.075491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514506 14.000432 2 0.931653 25.351571 3 1.075499 29.265804 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 -197.722367508491175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4251 % Double Excitation Contribution : 4.5749 % ||T1||/||T2|| : 4.5671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.968941 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.048070 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051974 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.076309 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.045480 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.092176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195372 Printed all double excitations greater than 0.042778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8500 % Double Excitation Contribution : 3.1500 % ||T1||/||T2|| : 5.5449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.752751 | | 5 7 | 3 1 | 91 | | -0.597994 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011122 | | 1 1 3 1 | 1 21 1 1 | 39 21 | 2359 | 0.008746 | | 1 1 3 1 | 16 11 1 2 | 54 38 | 4346 | 0.011174 | | 1 1 3 1 | 17 11 1 2 | 55 38 | 4347 | -0.008700 | | 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.007777 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.015236 | | 8 1 6 1 | 2 23 1 2 | 82 50 | 5766 | 0.011174 | | 8 1 6 1 | 3 23 1 2 | 83 50 | 5767 | -0.008700 | | 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.013813 | | 3 5 1 5 | 7 26 2 1 | 22 110 | 12666 | -0.010784 | | 3 5 1 5 | 11 26 2 1 | 26 110 | 12670 | -0.007406 | | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.034117 | | 3 5 1 5 | 7 27 1 1 | 7 111 | 12767 | 0.011717 | | 3 5 1 5 | 9 27 2 1 | 24 111 | 12784 | 0.007693 | | 3 5 1 5 | 2 28 2 1 | 17 112 | 12893 | -0.015127 | | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.013499 | | 4 5 2 5 | 2 28 1 1 | 32 112 | 12908 | -0.017058 | | 4 5 2 5 | 3 28 1 1 | 33 112 | 12909 | 0.010117 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.008078 | | 1 5 3 5 | 16 25 1 1 | 54 109 | 12582 | -0.009418 | | 1 5 3 5 | 11 26 1 1 | 49 110 | 12693 | -0.013492 | | 1 5 3 5 | 13 26 1 1 | 51 110 | 12695 | -0.007457 | | 1 5 3 5 | 26 26 1 1 | 64 110 | 12708 | -0.021497 | | 7 5 5 5 | 13 15 1 1 | 78 99 | 11446 | 0.011134 | | 7 5 5 5 | 14 15 1 1 | 79 99 | 11447 | -0.008927 | | 7 5 5 5 | 1 26 1 1 | 66 110 | 12710 | -0.010638 | | 7 5 5 5 | 14 26 1 1 | 79 110 | 12723 | -0.013590 | | 7 5 5 5 | 10 27 1 1 | 75 111 | 12835 | -0.012978 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.024707 | | 8 5 6 5 | 1 26 1 1 | 81 110 | 12725 | 0.018609 | | 5 5 7 5 | 16 16 1 1 | 104 100 | 11588 | 0.007131 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.007880 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.034274 | | 5 5 7 5 | 9 25 1 1 | 97 109 | 12625 | -0.009678 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.022065 | | 5 5 7 5 | 20 26 1 1 | 108 110 | 12752 | 0.009496 | | 5 5 7 5 | 18 27 1 1 | 106 111 | 12866 | 0.017002 | | 5 5 7 5 | 19 27 1 1 | 107 111 | 12867 | -0.008961 | | 3 6 1 6 | 1 1 2 1 | 16 113 | 13008 | 0.011134 | | 3 6 1 6 | 2 1 2 1 | 17 113 | 13009 | -0.008927 | | 3 6 1 6 | 11 2 1 1 | 11 114 | 13119 | -0.013286 | | 3 6 1 6 | 13 2 1 1 | 13 114 | 13121 | -0.009021 | | 3 6 1 6 | 11 2 2 1 | 26 114 | 13134 | -0.011315 | | 3 6 1 6 | 13 2 2 1 | 28 114 | 13136 | -0.008494 | | 3 6 1 6 | 5 6 1 1 | 5 118 | 13577 | 0.007376 | | 3 6 1 6 | 15 7 2 1 | 30 119 | 13718 | 0.007131 | | 1 6 3 6 | 3 2 1 1 | 41 114 | 13149 | -0.009576 | | 7 6 5 6 | 4 2 1 1 | 69 114 | 13177 | -0.017458 | | 7 6 5 6 | 5 2 1 1 | 70 114 | 13178 | 0.011394 | | 8 6 6 6 | 4 2 1 1 | 84 114 | 13192 | -0.018475 | | 8 6 6 6 | 5 2 1 1 | 85 114 | 13193 | 0.013557 | | 5 6 7 6 | 12 1 1 1 | 100 113 | 13092 | -0.010802 | | 5 6 7 6 | 13 1 1 1 | 101 113 | 13093 | -0.010565 | | 5 6 7 6 | 16 1 1 1 | 104 113 | 13096 | -0.011852 | | 5 6 7 6 | 22 3 1 1 | 110 115 | 13334 | -0.008738 | | 3 5 2 6 | 5 17 1 1 | 21 97 | 24557 | 0.010714 | | 3 5 2 6 | 6 17 1 1 | 22 97 | 24558 | -0.007444 | | 7 5 6 6 | 1 16 1 1 | 55 96 | 24507 | 0.007176 | | 7 5 1 1 | 10 21 1 2 | 10 49 | 31794 | -0.007401 | | 7 5 1 1 | 12 21 1 2 | 12 49 | 31796 | 0.019966 | | 7 5 1 1 | 14 21 1 2 | 14 49 | 31798 | 0.007383 | | 7 5 1 1 | 7 22 1 2 | 7 50 | 31907 | -0.015941 | | 7 5 1 1 | 8 22 1 2 | 8 50 | 31908 | -0.013660 | | 7 5 1 1 | 9 22 1 2 | 9 50 | 31909 | -0.013058 | | 7 5 1 1 | 11 22 1 2 | 11 50 | 31911 | 0.007388 | | 7 5 1 1 | 7 22 2 2 | 22 50 | 31922 | -0.021074 | | 7 5 1 1 | 8 22 2 2 | 23 50 | 31923 | -0.016563 | | 7 5 1 1 | 9 22 2 2 | 24 50 | 31924 | -0.016370 | | 7 5 1 1 | 11 22 2 2 | 26 50 | 31926 | 0.009847 | | 7 5 1 1 | 7 23 1 2 | 7 51 | 32023 | 0.012537 | | 8 5 2 1 | 8 22 1 2 | 38 50 | 31938 | 0.011932 | | 8 5 2 1 | 4 23 1 2 | 34 51 | 32050 | 0.013924 | | 8 5 2 1 | 5 23 1 2 | 35 51 | 32051 | 0.012374 | | 8 5 2 1 | 6 23 1 2 | 36 51 | 32052 | 0.010415 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.017399 | | 5 5 3 1 | 2 21 1 2 | 40 49 | 31824 | -0.020800 | | 5 5 3 1 | 4 21 1 2 | 42 49 | 31826 | -0.015516 | | 5 5 3 1 | 28 21 1 2 | 66 49 | 31850 | -0.013236 | | 5 5 3 1 | 1 22 1 2 | 39 50 | 31939 | -0.022076 | | 5 5 3 1 | 3 22 1 2 | 41 50 | 31941 | -0.007446 | | 5 5 3 1 | 28 22 1 2 | 66 50 | 31966 | -0.012733 | | 5 5 3 1 | 11 23 1 2 | 49 51 | 32065 | 0.010957 | | 5 5 3 1 | 12 23 1 2 | 50 51 | 32066 | 0.017097 | | 5 5 3 1 | 13 23 1 2 | 51 51 | 32067 | 0.009562 | | 5 5 3 1 | 15 23 1 2 | 53 51 | 32069 | -0.009528 | | 3 5 5 1 | 1 21 1 2 | 67 49 | 31851 | 0.007413 | | 3 5 5 1 | 15 21 1 2 | 81 49 | 31865 | -0.017778 | | 3 5 5 1 | 1 22 1 2 | 67 50 | 31967 | 0.015797 | | 3 5 5 1 | 3 22 1 2 | 69 50 | 31969 | 0.011878 | | 4 5 6 1 | 1 21 1 2 | 82 49 | 31866 | 0.010481 | | 1 5 7 1 | 7 21 1 2 | 96 49 | 31880 | -0.016000 | | 1 5 7 1 | 11 21 1 2 | 100 49 | 31884 | -0.008269 | | 1 5 7 1 | 4 22 1 2 | 93 50 | 31993 | 0.012526 | | 1 5 7 1 | 19 22 1 2 | 108 50 | 32008 | 0.017417 | | 1 5 7 1 | 20 22 1 2 | 109 50 | 32009 | -0.008753 | | 1 7 7 3 | 10 12 1 1 | 99 83 | 35827 | -0.007962 | | 7 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.008002 | | 7 1 1 5 | 7 27 1 1 | 7 113 | 39215 | -0.013407 | | 5 1 3 5 | 13 27 1 1 | 51 113 | 39259 | 0.008002 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.011428 | | 4 1 6 5 | 1 25 1 1 | 82 111 | 39058 | -0.012577 | | 1 1 7 5 | 25 24 1 1 | 114 110 | 38974 | -0.010801 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.025706 | | 1 1 7 5 | 8 25 1 1 | 97 111 | 39073 | -0.014696 | | 1 1 7 5 | 19 26 1 1 | 108 112 | 39200 | -0.009533 | | 7 2 1 6 | 1 4 2 1 | 16 117 | 39688 | 0.010998 | | 7 2 1 6 | 2 4 2 1 | 17 117 | 39689 | -0.014227 | | 8 2 2 6 | 5 10 1 1 | 35 123 | 40403 | -0.008717 | | 8 2 2 6 | 6 10 1 1 | 36 123 | 40404 | 0.008200 | | 5 2 3 6 | 9 2 1 1 | 47 115 | 39487 | 0.008415 | | 5 2 3 6 | 24 2 1 1 | 62 115 | 39502 | 0.009152 | | 1 2 7 6 | 12 4 1 1 | 101 117 | 39773 | -0.008102 | | 1 2 7 6 | 27 4 1 1 | 116 117 | 39788 | -0.007662 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.015030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.007099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5239 % Double Excitation Contribution : 8.4761 % ||T1||/||T2|| : 3.2860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.836145 | | 3 1 | 1 2 | 16 | | 0.386584 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.068762 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.119174 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.126686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191336 Printed all double excitations greater than 0.058227 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= 0.931653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514190 13.991817 2 0.931700 25.352846 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.866166076220253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4949 % Double Excitation Contribution : 4.5051 % ||T1||/||T2|| : 4.6040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.969309 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.047616 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051611 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.075038 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.044970 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.090931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8750 % Double Excitation Contribution : 3.1250 % ||T1||/||T2|| : 5.5677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.753144 | | 5 7 | 3 1 | 91 | | -0.597708 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011112 | | 1 1 3 1 | 1 21 1 1 | 39 21 | 2359 | 0.008734 | | 1 1 3 1 | 16 11 1 2 | 54 38 | 4346 | 0.011158 | | 1 1 3 1 | 17 11 1 2 | 55 38 | 4347 | -0.008685 | | 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.007713 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.015136 | | 8 1 6 1 | 2 23 1 2 | 82 50 | 5766 | 0.011158 | | 8 1 6 1 | 3 23 1 2 | 83 50 | 5767 | -0.008685 | | 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.013631 | | 3 5 1 5 | 7 26 2 1 | 22 110 | 12666 | -0.010694 | | 3 5 1 5 | 11 26 2 1 | 26 110 | 12670 | -0.007405 | | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.033892 | | 3 5 1 5 | 7 27 1 1 | 7 111 | 12767 | 0.011718 | | 3 5 1 5 | 9 27 2 1 | 24 111 | 12784 | 0.007690 | | 3 5 1 5 | 2 28 2 1 | 17 112 | 12893 | -0.015046 | | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.013337 | | 4 5 2 5 | 2 28 1 1 | 32 112 | 12908 | -0.016967 | | 4 5 2 5 | 3 28 1 1 | 33 112 | 12909 | 0.010113 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.007976 | | 1 5 3 5 | 16 25 1 1 | 54 109 | 12582 | -0.009382 | | 1 5 3 5 | 11 26 1 1 | 49 110 | 12693 | -0.013398 | | 1 5 3 5 | 13 26 1 1 | 51 110 | 12695 | -0.007458 | | 1 5 3 5 | 26 26 1 1 | 64 110 | 12708 | -0.021392 | | 7 5 5 5 | 13 15 1 1 | 78 99 | 11446 | 0.011121 | | 7 5 5 5 | 14 15 1 1 | 79 99 | 11447 | -0.008913 | | 7 5 5 5 | 1 26 1 1 | 66 110 | 12710 | -0.010641 | | 7 5 5 5 | 14 26 1 1 | 79 110 | 12723 | -0.013529 | | 7 5 5 5 | 10 27 1 1 | 75 111 | 12835 | -0.012940 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.024102 | | 8 5 6 5 | 1 26 1 1 | 81 110 | 12725 | 0.018586 | | 5 5 7 5 | 16 16 1 1 | 104 100 | 11588 | 0.007133 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.007737 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.033616 | | 5 5 7 5 | 9 25 1 1 | 97 109 | 12625 | -0.009641 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.021854 | | 5 5 7 5 | 20 26 1 1 | 108 110 | 12752 | 0.009491 | | 5 5 7 5 | 18 27 1 1 | 106 111 | 12866 | 0.016984 | | 5 5 7 5 | 19 27 1 1 | 107 111 | 12867 | -0.008941 | | 3 6 1 6 | 1 1 2 1 | 16 113 | 13008 | 0.011121 | | 3 6 1 6 | 2 1 2 1 | 17 113 | 13009 | -0.008913 | | 3 6 1 6 | 11 2 1 1 | 11 114 | 13119 | -0.013250 | | 3 6 1 6 | 13 2 1 1 | 13 114 | 13121 | -0.009014 | | 3 6 1 6 | 11 2 2 1 | 26 114 | 13134 | -0.011283 | | 3 6 1 6 | 13 2 2 1 | 28 114 | 13136 | -0.008488 | | 3 6 1 6 | 5 6 1 1 | 5 118 | 13577 | 0.007374 | | 3 6 1 6 | 15 7 2 1 | 30 119 | 13718 | 0.007133 | | 1 6 3 6 | 3 2 1 1 | 41 114 | 13149 | -0.009556 | | 7 6 5 6 | 4 2 1 1 | 69 114 | 13177 | -0.017412 | | 7 6 5 6 | 5 2 1 1 | 70 114 | 13178 | 0.011382 | | 8 6 6 6 | 4 2 1 1 | 84 114 | 13192 | -0.018432 | | 8 6 6 6 | 5 2 1 1 | 85 114 | 13193 | 0.013544 | | 5 6 7 6 | 12 1 1 1 | 100 113 | 13092 | -0.010777 | | 5 6 7 6 | 13 1 1 1 | 101 113 | 13093 | -0.010535 | | 5 6 7 6 | 16 1 1 1 | 104 113 | 13096 | -0.011842 | | 5 6 7 6 | 22 3 1 1 | 110 115 | 13334 | -0.008718 | | 3 5 2 6 | 5 17 1 1 | 21 97 | 24557 | 0.010614 | | 3 5 2 6 | 6 17 1 1 | 22 97 | 24558 | -0.007440 | | 7 5 6 6 | 1 16 1 1 | 55 96 | 24507 | 0.007135 | | 7 5 1 1 | 10 21 1 2 | 10 49 | 31794 | -0.007394 | | 7 5 1 1 | 12 21 1 2 | 12 49 | 31796 | 0.019956 | | 7 5 1 1 | 14 21 1 2 | 14 49 | 31798 | 0.007382 | | 7 5 1 1 | 7 22 1 2 | 7 50 | 31907 | -0.015868 | | 7 5 1 1 | 8 22 1 2 | 8 50 | 31908 | -0.013635 | | 7 5 1 1 | 9 22 1 2 | 9 50 | 31909 | -0.013049 | | 7 5 1 1 | 11 22 1 2 | 11 50 | 31911 | 0.007391 | | 7 5 1 1 | 7 22 2 2 | 22 50 | 31922 | -0.021001 | | 7 5 1 1 | 8 22 2 2 | 23 50 | 31923 | -0.016535 | | 7 5 1 1 | 9 22 2 2 | 24 50 | 31924 | -0.016365 | | 7 5 1 1 | 11 22 2 2 | 26 50 | 31926 | 0.009850 | | 7 5 1 1 | 7 23 1 2 | 7 51 | 32023 | 0.012510 | | 8 5 2 1 | 8 22 1 2 | 38 50 | 31938 | 0.011924 | | 8 5 2 1 | 4 23 1 2 | 34 51 | 32050 | 0.013888 | | 8 5 2 1 | 5 23 1 2 | 35 51 | 32051 | 0.012351 | | 8 5 2 1 | 6 23 1 2 | 36 51 | 32052 | 0.010401 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.017379 | | 5 5 3 1 | 2 21 1 2 | 40 49 | 31824 | -0.020779 | | 5 5 3 1 | 4 21 1 2 | 42 49 | 31826 | -0.015511 | | 5 5 3 1 | 28 21 1 2 | 66 49 | 31850 | -0.013203 | | 5 5 3 1 | 1 22 1 2 | 39 50 | 31939 | -0.022056 | | 5 5 3 1 | 3 22 1 2 | 41 50 | 31941 | -0.007440 | | 5 5 3 1 | 28 22 1 2 | 66 50 | 31966 | -0.012714 | | 5 5 3 1 | 11 23 1 2 | 49 51 | 32065 | 0.010932 | | 5 5 3 1 | 12 23 1 2 | 50 51 | 32066 | 0.017069 | | 5 5 3 1 | 13 23 1 2 | 51 51 | 32067 | 0.009550 | | 5 5 3 1 | 15 23 1 2 | 53 51 | 32069 | -0.009518 | | 3 5 5 1 | 1 21 1 2 | 67 49 | 31851 | 0.007412 | | 3 5 5 1 | 15 21 1 2 | 81 49 | 31865 | -0.017748 | | 3 5 5 1 | 1 22 1 2 | 67 50 | 31967 | 0.015769 | | 3 5 5 1 | 3 22 1 2 | 69 50 | 31969 | 0.011860 | | 4 5 6 1 | 1 21 1 2 | 82 49 | 31866 | 0.010480 | | 1 5 7 1 | 7 21 1 2 | 96 49 | 31880 | -0.015960 | | 1 5 7 1 | 11 21 1 2 | 100 49 | 31884 | -0.008266 | | 1 5 7 1 | 4 22 1 2 | 93 50 | 31993 | 0.012505 | | 1 5 7 1 | 19 22 1 2 | 108 50 | 32008 | 0.017387 | | 1 5 7 1 | 20 22 1 2 | 109 50 | 32009 | -0.008746 | | 1 7 7 3 | 10 12 1 1 | 99 83 | 35827 | -0.007954 | | 7 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.007982 | | 7 1 1 5 | 7 27 1 1 | 7 113 | 39215 | -0.013135 | | 5 1 3 5 | 13 27 1 1 | 51 113 | 39259 | 0.007982 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.011235 | | 4 1 6 5 | 1 25 1 1 | 82 111 | 39058 | -0.012514 | | 1 1 7 5 | 25 24 1 1 | 114 110 | 38974 | -0.010745 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.025246 | | 1 1 7 5 | 8 25 1 1 | 97 111 | 39073 | -0.014630 | | 1 1 7 5 | 19 26 1 1 | 108 112 | 39200 | -0.009308 | | 7 2 1 6 | 1 4 2 1 | 16 117 | 39688 | 0.010988 | | 7 2 1 6 | 2 4 2 1 | 17 117 | 39689 | -0.014216 | | 8 2 2 6 | 5 10 1 1 | 35 123 | 40403 | -0.008715 | | 8 2 2 6 | 6 10 1 1 | 36 123 | 40404 | 0.008195 | | 5 2 3 6 | 9 2 1 1 | 47 115 | 39487 | 0.008400 | | 5 2 3 6 | 24 2 1 1 | 62 115 | 39502 | 0.009138 | | 1 2 7 6 | 12 4 1 1 | 101 117 | 39773 | -0.008094 | | 1 2 7 6 | 27 4 1 1 | 116 117 | 39788 | -0.007658 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.014714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.007071 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513476 13.972380 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513474 13.972336 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 -198.284392108626321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6567 % Double Excitation Contribution : 4.3433 % ||T1||/||T2|| : 4.6930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.970166 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.046546 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050737 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.072117 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.043782 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.088039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.041681 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.046800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4968025983 13.5186863799 2 0.8745371464 23.7973662957 3 1.0436286097 28.3985790706 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.301063438853674 @@ 3 2 -197.923328890823086 @@ 3 3 -197.754237427508031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5459 % Double Excitation Contribution (+/-): 0.4163 % / 1.0377 % ||T1||/||T2|| : 8.2325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.976075 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.037859 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.042431 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.032437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0237 % Double Excitation Contribution (+/-): 0.2405 % / 0.7358 % ||T1||/||T2|| : 10.0712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.708570 | | 5 7 | 3 1 | 91 | | -0.654696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.005284 | | 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005120 | | 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.006773 | | 1 1 3 1 | 1 21 1 1 | 39 21 | (-) 2359 | 0.004763 | | 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.005234 | | 1 1 3 1 | 17 11 1 2 | 55 38 | (-) 4347 | -0.004895 | | 1 1 3 1 | 19 21 1 2 | 57 48 | (-) 5509 | -0.004565 | | 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.006009 | | 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.005234 | | 8 1 6 1 | 3 23 1 2 | 83 50 | (-) 5767 | -0.004895 | | 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.006304 | | 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.008745 | | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.005986 | | 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | -0.004106 | | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.014381 | | 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.006784 | | 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.008102 | | 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.005675 | | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.008867 | | 4 5 2 5 | 2 28 1 1 | 32 112 | (-) 12908 | -0.004757 | | 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.005091 | | 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.004147 | | 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.009600 | | 1 5 3 5 | 11 26 1 1 | 49 110 | (+) 12693 | -0.004067 | | 1 5 3 5 | 11 26 1 1 | 49 110 | (-) 12693 | 0.005326 | | 1 5 3 5 | 26 26 1 1 | 64 110 | (-) 12708 | 0.006688 | | 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.008204 | | 1 5 3 5 | 13 27 1 1 | 51 111 | (+) 12811 | -0.004386 | | 1 5 3 5 | 15 27 1 1 | 53 111 | (+) 12813 | 0.004178 | | 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.005222 | | 7 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | -0.004895 | | 7 5 5 5 | 1 26 1 1 | 66 110 | (-) 12710 | 0.004008 | | 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.005722 | | 7 5 5 5 | 10 27 1 1 | 75 111 | (+) 12835 | -0.004233 | | 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.006651 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.016160 | | 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.004436 | | 8 5 6 5 | 1 26 1 1 | 81 110 | (-) 12725 | -0.005379 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.004609 | | 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.004476 | | 5 5 7 5 | 25 24 1 1 | 113 108 | (-) 12525 | -0.003987 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.010357 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.008520 | | 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.009171 | | 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.004912 | | 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.006674 | | 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.006845 | | 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.005316 | | 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | 0.005222 | | 3 6 1 6 | 2 1 2 1 | 17 113 | (-) 13009 | -0.004895 | | 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | -0.005797 | | 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | 0.006802 | | 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | 0.004601 | | 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | -0.006893 | | 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | 0.006486 | | 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | -0.004718 | | 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | 0.004456 | | 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | -0.005208 | | 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | 0.004721 | | 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | 0.008972 | | 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | -0.005766 | | 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | 0.005089 | | 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | 0.006361 | | 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | 0.005303 | | 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | 0.006046 | | 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.006242 | | 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.006556 | | 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.005037 | | 8 1 5 2 | 1 17 1 1 | 47 47 | (+) 20383 | -0.004683 | | 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.004696 | | 7 1 6 2 | 13 14 1 1 | 67 44 | (+) 20151 | -0.005042 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.010974 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (-) 24557 | -0.005721 | | 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.005170 | | 3 5 2 6 | 7 17 1 1 | 23 97 | (+) 24559 | 0.005162 | | 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.010477 | | 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | 0.007847 | | 7 5 6 6 | 1 18 1 1 | 55 98 | (-) 24675 | -0.004411 | | 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | -0.004546 | | 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007742 | | 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.007669 | | 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.006279 | | 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.006148 | | 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.010894 | | 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.007438 | | 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.008538 | | 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004450 | | 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.008680 | | 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | 0.004567 | | 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.004197 | | 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.007564 | | 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.006758 | | 8 5 2 1 | 6 23 1 2 | 36 51 | (-) 32052 | -0.005759 | | 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.007274 | | 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008928 | | 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | 0.007071 | | 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.006361 | | 5 5 3 1 | 1 22 1 2 | 39 50 | (-) 31939 | 0.005467 | | 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.008016 | | 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.014742 | | 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.006682 | | 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.009713 | | 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.007835 | | 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.009638 | | 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | -0.006769 | | 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.004644 | | 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.007775 | | 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.006799 | | 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.008023 | | 1 5 7 1 | 20 22 1 2 | 109 50 | (-) 32009 | 0.004210 | | 1 5 7 1 | 14 25 1 2 | 103 53 | (-) 32351 | -0.004178 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.006719 | | 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.006005 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.008682 | | 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.011170 | | 1 1 7 5 | 19 26 1 1 | 108 112 | (-) 39200 | 0.005205 | | 7 2 1 6 | 2 4 2 1 | 17 117 | (-) 39689 | 0.004557 | | 5 2 3 6 | 9 2 1 1 | 47 115 | (-) 39487 | -0.004069 | | 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.004917 | | 7 5 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.005160 | | 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.004598 | | 3 1 6 6 | 3 15 1 1 | 57 96 | (-) 50841 | 0.006014 | | 3 1 6 6 | 5 17 1 1 | 59 98 | (+) 51011 | 0.004118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.003952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0813 % Double Excitation Contribution (+/-): 0.7009 % / 2.2178 % ||T1||/||T2|| : 5.7673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.786972 | | 3 1 | 1 2 | 16 | | 0.382829 | | 5 7 | 3 1 | 91 | | -0.343970 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.055822 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.077849 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.050229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034169 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= 1.043629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496785 13.518213 2 0.874535 23.797311 3 1.043620 28.398333 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.754246454243201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5459 % Double Excitation Contribution (+/-): 0.4163 % / 1.0377 % ||T1||/||T2|| : 8.2324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.976076 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.037859 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.042431 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.032438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0237 % Double Excitation Contribution (+/-): 0.2405 % / 0.7358 % ||T1||/||T2|| : 10.0712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.708571 | | 5 7 | 3 1 | 91 | | -0.654696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.005284 | | 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005120 | | 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.006773 | | 1 1 3 1 | 1 21 1 1 | 39 21 | (-) 2359 | 0.004763 | | 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.005234 | | 1 1 3 1 | 17 11 1 2 | 55 38 | (-) 4347 | -0.004895 | | 1 1 3 1 | 19 21 1 2 | 57 48 | (-) 5509 | -0.004565 | | 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.006009 | | 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.005234 | | 8 1 6 1 | 3 23 1 2 | 83 50 | (-) 5767 | -0.004895 | | 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.006304 | | 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.008745 | | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.005986 | | 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | -0.004106 | | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.014381 | | 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.006784 | | 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.008102 | | 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.005675 | | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.008866 | | 4 5 2 5 | 2 28 1 1 | 32 112 | (-) 12908 | -0.004757 | | 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.005091 | | 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.004147 | | 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.009600 | | 1 5 3 5 | 11 26 1 1 | 49 110 | (+) 12693 | -0.004067 | | 1 5 3 5 | 11 26 1 1 | 49 110 | (-) 12693 | 0.005326 | | 1 5 3 5 | 26 26 1 1 | 64 110 | (-) 12708 | 0.006688 | | 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.008204 | | 1 5 3 5 | 13 27 1 1 | 51 111 | (+) 12811 | -0.004386 | | 1 5 3 5 | 15 27 1 1 | 53 111 | (+) 12813 | 0.004178 | | 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.005222 | | 7 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | -0.004895 | | 7 5 5 5 | 1 26 1 1 | 66 110 | (-) 12710 | 0.004008 | | 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.005722 | | 7 5 5 5 | 10 27 1 1 | 75 111 | (+) 12835 | -0.004233 | | 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.006651 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.016159 | | 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.004436 | | 8 5 6 5 | 1 26 1 1 | 81 110 | (-) 12725 | -0.005379 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.004609 | | 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.004476 | | 5 5 7 5 | 25 24 1 1 | 113 108 | (-) 12525 | -0.003987 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.010356 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.008520 | | 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.009171 | | 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.004912 | | 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.006674 | | 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.006845 | | 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.005316 | | 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | 0.005222 | | 3 6 1 6 | 2 1 2 1 | 17 113 | (-) 13009 | -0.004895 | | 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | -0.005797 | | 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | 0.006802 | | 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | 0.004601 | | 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | -0.006893 | | 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | 0.006486 | | 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | -0.004718 | | 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | 0.004456 | | 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | -0.005208 | | 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | 0.004721 | | 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | 0.008972 | | 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | -0.005766 | | 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | 0.005089 | | 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | 0.006361 | | 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | 0.005303 | | 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | 0.006046 | | 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.006242 | | 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.006556 | | 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.005037 | | 8 1 5 2 | 1 17 1 1 | 47 47 | (+) 20383 | -0.004683 | | 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.004696 | | 7 1 6 2 | 13 14 1 1 | 67 44 | (+) 20151 | -0.005042 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.010974 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (-) 24557 | -0.005721 | | 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.005170 | | 3 5 2 6 | 7 17 1 1 | 23 97 | (+) 24559 | 0.005162 | | 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.010477 | | 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | 0.007847 | | 7 5 6 6 | 1 18 1 1 | 55 98 | (-) 24675 | -0.004411 | | 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | -0.004546 | | 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007742 | | 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.007669 | | 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.006278 | | 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.006148 | | 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.010894 | | 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.007438 | | 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.008538 | | 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004450 | | 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.008681 | | 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | 0.004567 | | 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.004197 | | 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.007564 | | 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.006758 | | 8 5 2 1 | 6 23 1 2 | 36 51 | (-) 32052 | -0.005759 | | 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.007274 | | 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008928 | | 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | 0.007071 | | 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.006361 | | 5 5 3 1 | 1 22 1 2 | 39 50 | (-) 31939 | 0.005467 | | 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.008016 | | 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.014742 | | 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.006682 | | 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.009713 | | 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.007835 | | 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.009638 | | 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | -0.006769 | | 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.004644 | | 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.007775 | | 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.006799 | | 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.008023 | | 1 5 7 1 | 20 22 1 2 | 109 50 | (-) 32009 | 0.004210 | | 1 5 7 1 | 14 25 1 2 | 103 53 | (-) 32351 | -0.004178 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.006719 | | 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.006005 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.008682 | | 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.011170 | | 1 1 7 5 | 19 26 1 1 | 108 112 | (-) 39200 | 0.005205 | | 7 2 1 6 | 2 4 2 1 | 17 117 | (-) 39689 | 0.004557 | | 5 2 3 6 | 9 2 1 1 | 47 115 | (-) 39487 | -0.004069 | | 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.004917 | | 7 5 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.005160 | | 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.004598 | | 3 1 6 6 | 3 15 1 1 | 57 96 | (-) 50841 | 0.006014 | | 3 1 6 6 | 5 17 1 1 | 59 98 | (+) 51011 | 0.004118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.003952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0813 % Double Excitation Contribution (+/-): 0.7009 % / 2.2178 % ||T1||/||T2|| : 5.7673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.786972 | | 3 1 | 1 2 | 16 | | 0.382829 | | 5 7 | 3 1 | 91 | | -0.343975 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.055822 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.077849 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.050229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034168 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= 0.874535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496407 13.507913 2 0.874596 23.798959 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.923270349120656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5728 % Double Excitation Contribution (+/-): 0.4081 % / 1.0190 % ||T1||/||T2|| : 8.3108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.976243 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.037153 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.041730 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.031734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0323 % Double Excitation Contribution (+/-): 0.2383 % / 0.7294 % ||T1||/||T2|| : 10.1163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.708904 | | 5 7 | 3 1 | 91 | | -0.654439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.005262 | | 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005114 | | 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.006755 | | 1 1 3 1 | 1 21 1 1 | 39 21 | (-) 2359 | 0.004757 | | 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.005226 | | 1 1 3 1 | 17 11 1 2 | 55 38 | (-) 4347 | -0.004887 | | 1 1 3 1 | 19 21 1 2 | 57 48 | (-) 5509 | -0.004525 | | 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.005946 | | 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.005226 | | 8 1 6 1 | 3 23 1 2 | 83 50 | (-) 5767 | -0.004887 | | 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.006197 | | 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.008618 | | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.005927 | | 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | -0.004103 | | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.014263 | | 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.006774 | | 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.008040 | | 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.005601 | | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.008743 | | 4 5 2 5 | 2 28 1 1 | 32 112 | (-) 12908 | -0.004734 | | 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.005020 | | 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.004141 | | 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.009562 | | 1 5 3 5 | 11 26 1 1 | 49 110 | (+) 12693 | -0.004030 | | 1 5 3 5 | 11 26 1 1 | 49 110 | (-) 12693 | 0.005286 | | 1 5 3 5 | 26 26 1 1 | 64 110 | (-) 12708 | 0.006645 | | 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.008191 | | 1 5 3 5 | 13 27 1 1 | 51 111 | (+) 12811 | -0.004376 | | 1 5 3 5 | 15 27 1 1 | 53 111 | (+) 12813 | 0.004175 | | 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.005215 | | 7 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | -0.004888 | | 7 5 5 5 | 1 26 1 1 | 66 110 | (-) 12710 | 0.004006 | | 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.005693 | | 7 5 5 5 | 10 27 1 1 | 75 111 | (+) 12835 | -0.004222 | | 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.006630 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.015735 | | 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.004413 | | 8 5 6 5 | 1 26 1 1 | 81 110 | (-) 12725 | -0.005379 | | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.004505 | | 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.004406 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.010058 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.008440 | | 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.009145 | | 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.004902 | | 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.006662 | | 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.006840 | | 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.005299 | | 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | 0.005215 | | 3 6 1 6 | 2 1 2 1 | 17 113 | (-) 13009 | -0.004888 | | 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | -0.005781 | | 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | 0.006784 | | 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | 0.004597 | | 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | -0.006876 | | 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | 0.006472 | | 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | -0.004712 | | 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | 0.004453 | | 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | -0.005195 | | 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | 0.004708 | | 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | 0.008948 | | 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | -0.005759 | | 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | 0.005079 | | 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | 0.006346 | | 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | 0.005288 | | 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | 0.006040 | | 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.006228 | | 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.006543 | | 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.005030 | | 8 1 5 2 | 1 17 1 1 | 47 47 | (+) 20383 | -0.004677 | | 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.004665 | | 7 1 6 2 | 13 14 1 1 | 67 44 | (+) 20151 | -0.005026 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.010609 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (-) 24557 | -0.005607 | | 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.005094 | | 3 5 2 6 | 7 17 1 1 | 23 97 | (+) 24559 | 0.005120 | | 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.010401 | | 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | 0.007823 | | 7 5 6 6 | 1 18 1 1 | 55 98 | (-) 24675 | -0.004402 | | 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | -0.004540 | | 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007739 | | 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.007633 | | 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.006264 | | 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.006143 | | 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.010848 | | 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.007424 | | 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.008530 | | 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004450 | | 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.008667 | | 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | 0.004567 | | 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.004191 | | 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.007542 | | 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.006744 | | 8 5 2 1 | 6 23 1 2 | 36 51 | (-) 32052 | -0.005752 | | 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.007260 | | 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008914 | | 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | 0.007068 | | 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.006344 | | 5 5 3 1 | 1 22 1 2 | 39 50 | (-) 31939 | 0.005465 | | 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.008000 | | 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.014692 | | 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.006670 | | 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.009700 | | 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.007819 | | 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.009617 | | 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | -0.006759 | | 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.004643 | | 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.007756 | | 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.006786 | | 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.008006 | | 1 5 7 1 | 20 22 1 2 | 109 50 | (-) 32009 | 0.004206 | | 1 5 7 1 | 14 25 1 2 | 103 53 | (-) 32351 | -0.004171 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.006566 | | 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.005969 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.008633 | | 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.011111 | | 1 1 7 5 | 19 26 1 1 | 108 112 | (-) 39200 | 0.005065 | | 7 2 1 6 | 2 4 2 1 | 17 117 | (-) 39689 | 0.004552 | | 5 2 3 6 | 9 2 1 1 | 47 115 | (-) 39487 | -0.004060 | | 1 2 7 6 | 27 4 1 1 | 116 117 | (-) 39788 | 0.003937 | | 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.004901 | | 7 5 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.005148 | | 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.004568 | | 3 1 6 6 | 3 15 1 1 | 57 96 | (-) 50841 | 0.005988 | | 3 1 6 6 | 5 17 1 1 | 59 98 | (+) 51011 | 0.004112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.003935 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495716 13.489130 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495714 13.489059 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 -198.302152236159998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6201 % Double Excitation Contribution (+/-): 0.3939 % / 0.9860 % ||T1||/||T2|| : 8.4541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.976547 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.035913 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.040489 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.030513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023493 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.145878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7751932992 21.0940827023 2 0.7755280009 21.1031903976 3 1.1254240318 30.6243457293 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.022672737962722 @@ 4 2 -198.022338036310657 @@ 4 3 -197.672442005361773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7216 % Double Excitation Contribution : 4.2784 % ||T1||/||T2|| : 4.7300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.688231 | | 7 6 | 1 1 | 55 | | 0.688231 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.062105 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.057006 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.062105 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.057006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.041369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0531 % Double Excitation Contribution : 3.9469 % ||T1||/||T2|| : 4.9332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.688872 | | 7 6 | 1 1 | 55 | | 0.688872 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.054824 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.054824 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.054824 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.054824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196013 Printed all double excitations greater than 0.039733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1407 % Double Excitation Contribution : 73.8593 % ||T1||/||T2|| : 0.5949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.360009 | | 3 2 | 1 1 | 17 | | 0.360009 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.730502 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.233030 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.233030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.102256 Printed all double excitations greater than 0.171883 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= 1.125424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775166 21.093349 2 0.775498 21.102364 3 1.126476 30.652970 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= 1.126476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775168 21.093407 2 0.775500 21.102427 3 1.126423 30.651524 Converged root to diff. 0.000053 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.671443221210041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7283 % Double Excitation Contribution : 4.2717 % ||T1||/||T2|| : 4.7339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.688256 | | 7 6 | 1 1 | 55 | | 0.688256 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.062033 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.056933 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.062033 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.056933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195682 Printed all double excitations greater than 0.041336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0594 % Double Excitation Contribution : 3.9406 % ||T1||/||T2|| : 4.9373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.688896 | | 7 6 | 1 1 | 55 | | 0.688896 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.054752 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.054752 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.054752 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.054752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196020 Printed all double excitations greater than 0.039702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4909 % Double Excitation Contribution : 71.5091 % ||T1||/||T2|| : 0.6312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.375827 | | 3 2 | 1 1 | 17 | | 0.375827 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.715737 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.231355 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.231355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.106754 Printed all double excitations greater than 0.169126 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= 0.775500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774699 21.080642 2 0.774972 21.088069 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= 0.774972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774699 21.080619 2 0.774971 21.088043 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 -198.022894677471044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8353 % Double Excitation Contribution : 4.1647 % ||T1||/||T2|| : 4.7970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.688644 | | 7 6 | 1 1 | 55 | | 0.688644 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.060723 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.055629 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.060723 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.055629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195791 Printed all double excitations greater than 0.040815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1586 % Double Excitation Contribution : 3.8414 % ||T1||/||T2|| : 5.0032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.689255 | | 7 6 | 1 1 | 55 | | 0.689255 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.053427 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.053427 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.053427 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.053427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196121 Printed all double excitations greater than 0.039199 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.774699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774698 21.080606 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 -198.023167982545004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8353 % Double Excitation Contribution : 4.1647 % ||T1||/||T2|| : 4.7970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.688644 | | 7 6 | 1 1 | 55 | | 0.688644 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.060723 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.055629 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.060723 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.055629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195791 Printed all double excitations greater than 0.040815 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.139041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7615309071 20.7223101015 2 0.7755727006 21.1044067398 3 1.0841382426 29.5009022556 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.036335130069801 @@ 4 2 -198.022293336555776 @@ 4 3 -197.713727794609753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7892 % Double Excitation Contribution (+/-): 0.3019 % / 0.9089 % ||T1||/||T2|| : 9.0325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.696547 | | 7 6 | 1 1 | 55 | | 0.696547 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.026223 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022495 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026223 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6634 % Double Excitation Contribution (+/-): 0.3145 % / 1.0220 % ||T1||/||T2|| : 8.5917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.698256 | | 7 6 | 1 1 | 55 | | 0.698256 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.030089 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023628 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.030089 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.023628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4837 % Double Excitation Contribution (+/-): 0.1351 % / 97.3812 % ||T1||/||T2|| : 0.1596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.111007 | | 3 2 | 1 1 | 17 | | 0.111007 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.880046 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.225695 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.225695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.031519 Printed all double excitations greater than 0.197501 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= 1.084138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761429 20.719529 2 0.775481 21.101914 3 1.088373 29.616144 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= 1.088373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761444 20.719952 2 0.775497 21.102340 3 1.088052 29.607406 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= 1.088052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761443 20.719920 2 0.775496 21.102308 3 1.088076 29.608053 Converged root to diff. -0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.709790077212972 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 : 98.7943 % Double Excitation Contribution (+/-): 0.3008 % / 0.9049 % ||T1||/||T2|| : 9.0519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.696567 | | 7 6 | 1 1 | 55 | | 0.696567 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.026109 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022387 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026109 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6692 % Double Excitation Contribution (+/-): 0.3134 % / 1.0174 % ||T1||/||T2|| : 8.6107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.698277 | | 7 6 | 1 1 | 55 | | 0.698277 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.029976 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023520 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029976 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.023520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8111 % Double Excitation Contribution (+/-): 0.1365 % / 97.0524 % ||T1||/||T2|| : 0.1701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.118151 | | 3 2 | 1 1 | 17 | | 0.118151 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.878407 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.226111 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.226111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.033533 Printed all double excitations greater than 0.197169 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= 0.775496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.760939 20.706217 2 0.775044 21.090024 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= 0.775044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.760938 20.706179 2 0.775043 21.089986 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 -198.022823296696373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8198 % Double Excitation Contribution (+/-): 0.2955 % / 0.8847 % ||T1||/||T2|| : 9.1505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.696662 | | 7 6 | 1 1 | 55 | | 0.696662 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.025534 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.021838 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025534 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.021838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6984 % Double Excitation Contribution (+/-): 0.3076 % / 0.9939 % ||T1||/||T2|| : 8.7080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.698382 | | 7 6 | 1 1 | 55 | | 0.698382 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.029383 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022966 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029383 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.022966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022817 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.760938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.760924 20.705782 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.036942510566121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8209 % Double Excitation Contribution (+/-): 0.2953 % / 0.8839 % ||T1||/||T2|| : 9.1547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.696665 | | 7 6 | 1 1 | 55 | | 0.696665 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.025515 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.021820 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025515 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.021820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021718 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.008984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5789965812 15.7552984263 2 0.6051089694 16.4658526566 3 1.0095931714 27.4724276828 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.218869456029296 @@ 5 2 -198.192757067744196 @@ 5 3 -197.788272865791072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9332 % Double Excitation Contribution : 4.0668 % ||T1||/||T2|| : 4.8569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.690532 | | 3 7 | 1 1 | 129 | | 0.690532 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.044145 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.053663 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.062428 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.053663 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.044145 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.062428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195891 Printed all double excitations greater than 0.040333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5719 % Double Excitation Contribution : 4.4281 % ||T1||/||T2|| : 4.6458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.689176 | | 3 7 | 1 1 | 129 | | 0.689176 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.047591 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.053827 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.061961 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.053827 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.047591 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.061961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195522 Printed all double excitations greater than 0.042086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0100 % Double Excitation Contribution : 4.9900 % ||T1||/||T2|| : 4.3635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.956696 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.068495 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.068495 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.066266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194946 Printed all double excitations greater than 0.044677 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= 1.009593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578998 15.755340 2 0.605111 16.465902 3 1.009595 27.472469 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.788271359190503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9332 % Double Excitation Contribution : 4.0668 % ||T1||/||T2|| : 4.8569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.690532 | | 3 7 | 1 1 | 129 | | 0.690532 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.044145 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.053663 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.062428 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.053663 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.044145 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.062428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195891 Printed all double excitations greater than 0.040333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5719 % Double Excitation Contribution : 4.4281 % ||T1||/||T2|| : 4.6458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.689176 | | 3 7 | 1 1 | 129 | | 0.689176 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.047591 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.053827 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.061961 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.053827 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.047591 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.061961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195522 Printed all double excitations greater than 0.042086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0100 % Double Excitation Contribution : 4.9900 % ||T1||/||T2|| : 4.3635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.956696 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.068495 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.068495 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.066266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194946 Printed all double excitations greater than 0.044677 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= 0.605111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578348 15.737638 2 0.604350 16.445208 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= 0.604350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578346 15.737598 2 0.604349 16.445161 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 -198.193517468285307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0528 % Double Excitation Contribution : 3.9472 % ||T1||/||T2|| : 4.9330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.690967 | | 3 7 | 1 1 | 129 | | 0.690967 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.042511 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.052751 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.060896 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.052751 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.042511 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.060896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196013 Printed all double excitations greater than 0.039735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7171 % Double Excitation Contribution : 4.2829 % ||T1||/||T2|| : 4.7274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.689702 | | 3 7 | 1 1 | 129 | | 0.689702 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.045898 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.052809 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.060274 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.052809 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.045898 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.060274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195670 Printed all double excitations greater than 0.041390 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578315 15.736753 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 -198.219550996181994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0593 % Double Excitation Contribution : 3.9407 % ||T1||/||T2|| : 4.9372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.690991 | | 3 7 | 1 1 | 129 | | 0.690991 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.042439 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.052697 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.060822 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.052697 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.042439 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.060822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196020 Printed all double excitations greater than 0.039702 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.987149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5500052780 14.9664049366 2 0.5694633790 15.4958867999 3 0.9885139069 26.8988317162 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.247860759213580 @@ 5 2 -198.228402658178226 @@ 5 3 -197.809352130341210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8336 % Double Excitation Contribution (+/-): 0.3827 % / 0.7837 % ||T1||/||T2|| : 9.2051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.696418 | | 3 7 | 1 1 | 129 | | 0.696418 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.021814 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026652 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.021814 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7235 % Double Excitation Contribution (+/-): 0.3374 % / 0.9390 % ||T1||/||T2|| : 8.7944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699517 | | 3 7 | 1 1 | 129 | | -0.699517 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.024680 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027122 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024680 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4602 % Double Excitation Contribution (+/-): 0.4846 % / 1.0552 % ||T1||/||T2|| : 7.9966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.963152 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.029521 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.034371 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.029521 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.034371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024817 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= 0.988514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.550011 14.966561 2 0.569469 15.496044 3 0.988520 26.898990 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.809346331508948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8336 % Double Excitation Contribution (+/-): 0.3827 % / 0.7837 % ||T1||/||T2|| : 9.2051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.696418 | | 3 7 | 1 1 | 129 | | 0.696418 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.021814 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026652 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.021814 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7235 % Double Excitation Contribution (+/-): 0.3374 % / 0.9390 % ||T1||/||T2|| : 8.7944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699517 | | 3 7 | 1 1 | 129 | | -0.699517 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.024680 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027122 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024680 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4602 % Double Excitation Contribution (+/-): 0.4846 % / 1.0552 % ||T1||/||T2|| : 7.9966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.963152 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.029521 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.034371 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.029521 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.034371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024817 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= 0.569469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549202 14.944542 2 0.568728 15.475869 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= 0.568728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549199 14.944477 2 0.568725 15.475803 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 -198.229140721475517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8706 % Double Excitation Contribution (+/-): 0.3697 % / 0.7597 % ||T1||/||T2|| : 9.3564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.696550 | | 3 7 | 1 1 | 129 | | 0.696550 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.025850 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7642 % Double Excitation Contribution (+/-): 0.3264 % / 0.9093 % ||T1||/||T2|| : 8.9399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699665 | | 3 7 | 1 1 | 129 | | -0.699665 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.023899 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026288 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.023899 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.026288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022233 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549176 14.943830 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.248690356674643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8721 % Double Excitation Contribution (+/-): 0.3693 % / 0.7587 % ||T1||/||T2|| : 9.3627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.696555 | | 3 7 | 1 1 | 129 | | 0.696555 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.025822 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021241 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.085938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5102264297 13.8839674137 2 0.6740017814 18.3405214327 3 1.0792845791 29.3688273529 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.287639607453485 @@ 6 2 -198.123864255764119 @@ 6 3 -197.718581458126494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7763 % Double Excitation Contribution : 4.2237 % ||T1||/||T2|| : 4.7619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.960124 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.082547 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.064710 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046974 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.045877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195731 Printed all double excitations greater than 0.041103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5062 % Double Excitation Contribution : 4.4938 % ||T1||/||T2|| : 4.6101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.956910 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.086421 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.071056 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.044036 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.046792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6380 % Double Excitation Contribution : 11.3620 % ||T1||/||T2|| : 2.7931 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 | 31 | | 0.926755 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.183034 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.135592 | | 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.085306 | | 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.073252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.188295 Printed all double excitations greater than 0.067415 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= 1.079285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510215 13.883658 2 0.673990 18.340206 3 1.079316 29.369674 Converged root to diff. -0.000031 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.718550362287431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7787 % Double Excitation Contribution : 4.2213 % ||T1||/||T2|| : 4.7633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.960136 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.082508 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.064670 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046956 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.045859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5090 % Double Excitation Contribution : 4.4910 % ||T1||/||T2|| : 4.6116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.956923 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.086380 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.071017 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.044017 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.046774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195457 Printed all double excitations greater than 0.042384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6699 % Double Excitation Contribution : 11.3301 % ||T1||/||T2|| : 2.7975 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 | 31 | | 0.926925 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.182579 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.135148 | | 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.085263 | | 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.073206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.188329 Printed all double excitations greater than 0.067320 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= 0.673990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509560 13.865826 2 0.673325 18.322114 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= 0.673325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509558 13.865790 2 0.673324 18.322075 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 -198.124542138852320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9089 % Double Excitation Contribution : 4.0911 % ||T1||/||T2|| : 4.8418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.960753 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.080064 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.062264 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045881 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.044969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195866 Printed all double excitations greater than 0.040453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6608 % Double Excitation Contribution : 4.3392 % ||T1||/||T2|| : 4.6953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.957633 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.083877 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.068488 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.042942 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.045804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041662 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509353 13.860203 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509353 13.860194 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 -198.288513281806814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9519 % Double Excitation Contribution : 4.0481 % ||T1||/||T2|| : 4.8686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.960967 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.079266 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.061487 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045521 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.044667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195910 Printed all double excitations greater than 0.040240 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.073057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4965230697 13.5110800197 2 0.6711830378 18.2638195158 3 1.0668661165 29.0309037959 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.301342967456037 @@ 6 2 -198.126682999430017 @@ 6 3 -197.730999920721587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7021 % Double Excitation Contribution (+/-): 0.3595 % / 0.9384 % ||T1||/||T2|| : 8.7207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977103 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.037299 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.026650 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033121 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.024479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5483 % Double Excitation Contribution (+/-): 0.3955 % / 1.0562 % ||T1||/||T2|| : 8.2392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.975849 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.041104 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.030687 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.036241 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.024540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1490 % Double Excitation Contribution (+/-): 0.9057 % / 2.9454 % ||T1||/||T2|| : 4.9967 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 | 31 | | 0.955731 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.092084 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.072213 | | 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.044388 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.054601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196111 Printed all double excitations greater than 0.039248 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= 1.066866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496496 13.510337 2 0.671154 18.263020 3 1.066892 29.031620 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.730973593098611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7022 % Double Excitation Contribution (+/-): 0.3595 % / 0.9384 % ||T1||/||T2|| : 8.7207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977103 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.037299 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.026649 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033121 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.024478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5483 % Double Excitation Contribution (+/-): 0.3955 % / 1.0562 % ||T1||/||T2|| : 8.2393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.975849 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.041104 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.030687 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.036242 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.024540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1599 % Double Excitation Contribution (+/-): 0.9029 % / 2.9371 % ||T1||/||T2|| : 5.0041 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 | 31 | | 0.955787 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.091860 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.072003 | | 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.044362 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.054389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196122 Printed all double excitations greater than 0.039192 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= 0.671154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495777 13.490783 2 0.670450 18.243873 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= 0.670450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495775 13.490718 2 0.670447 18.243801 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 -198.127418680476922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7435 % Double Excitation Contribution (+/-): 0.3480 % / 0.9086 % ||T1||/||T2|| : 8.8647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977294 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.036124 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.025529 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.031959 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.023959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5997 % Double Excitation Contribution (+/-): 0.3807 % / 1.0196 % ||T1||/||T2|| : 8.3911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.976069 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.039843 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.029452 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.034991 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.024031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023667 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495526 13.483936 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495525 13.483915 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 -198.302341256698270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7581 % Double Excitation Contribution (+/-): 0.3439 % / 0.8980 % ||T1||/||T2|| : 8.9176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977364 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.035709 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.025138 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.031549 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.023774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022288 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.085938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5102264297 13.8839674137 2 0.6740017814 18.3405214327 3 1.0792845791 29.3688273529 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.287639607453514 @@ 7 2 -198.123864255764147 @@ 7 3 -197.718581458126465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7763 % Double Excitation Contribution : 4.2237 % ||T1||/||T2|| : 4.7619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.960124 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046974 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.082547 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.045877 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.064710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195731 Printed all double excitations greater than 0.041103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5062 % Double Excitation Contribution : 4.4938 % ||T1||/||T2|| : 4.6101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.956910 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.071056 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.086421 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.044036 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.046792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6380 % Double Excitation Contribution : 11.3620 % ||T1||/||T2|| : 2.7931 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 | 39 | | 0.926755 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.135592 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.183034 | | 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.073252 | | 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.085306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.188295 Printed all double excitations greater than 0.067415 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= 1.079285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510215 13.883658 2 0.673990 18.340206 3 1.079316 29.369674 Converged root to diff. -0.000031 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.718550362287402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7787 % Double Excitation Contribution : 4.2213 % ||T1||/||T2|| : 4.7633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.960136 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046956 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.082508 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.045859 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.064670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5090 % Double Excitation Contribution : 4.4910 % ||T1||/||T2|| : 4.6116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.956923 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.071017 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.086380 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.044017 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.046774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195457 Printed all double excitations greater than 0.042384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6699 % Double Excitation Contribution : 11.3301 % ||T1||/||T2|| : 2.7975 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 | 39 | | 0.926925 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.135148 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.182579 | | 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.073206 | | 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.085263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.188329 Printed all double excitations greater than 0.067320 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= 0.673990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509560 13.865826 2 0.673325 18.322114 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= 0.673325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509558 13.865790 2 0.673324 18.322075 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 -198.124542138852320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9089 % Double Excitation Contribution : 4.0911 % ||T1||/||T2|| : 4.8418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.960753 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045881 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.080064 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.044969 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.062264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195866 Printed all double excitations greater than 0.040453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6608 % Double Excitation Contribution : 4.3392 % ||T1||/||T2|| : 4.6953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.957633 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.068488 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.083877 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.042942 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.045804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041662 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509353 13.860203 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509353 13.860194 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 -198.288513281806843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9519 % Double Excitation Contribution : 4.0481 % ||T1||/||T2|| : 4.8686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.960967 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045521 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.079266 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.044667 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.061487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195910 Printed all double excitations greater than 0.040240 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.073057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4965230697 13.5110800197 2 0.6711830378 18.2638195158 3 1.0668661165 29.0309037959 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.301342967456065 @@ 7 2 -198.126682999430045 @@ 7 3 -197.730999920721587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7021 % Double Excitation Contribution (+/-): 0.3595 % / 0.9384 % ||T1||/||T2|| : 8.7207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977103 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.026650 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.037299 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.024479 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5483 % Double Excitation Contribution (+/-): 0.3955 % / 1.0562 % ||T1||/||T2|| : 8.2392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.975849 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.030687 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.036241 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.041104 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.024540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1490 % Double Excitation Contribution (+/-): 0.9057 % / 2.9454 % ||T1||/||T2|| : 4.9967 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 | 39 | | 0.955731 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.054601 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.072213 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.092084 | | 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.044388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196111 Printed all double excitations greater than 0.039248 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= 1.066866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496496 13.510337 2 0.671154 18.263020 3 1.066892 29.031620 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.730973593098611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7022 % Double Excitation Contribution (+/-): 0.3595 % / 0.9384 % ||T1||/||T2|| : 8.7207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977103 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.026649 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.037299 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.024478 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5483 % Double Excitation Contribution (+/-): 0.3955 % / 1.0562 % ||T1||/||T2|| : 8.2393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.975849 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.030687 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.036242 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.041104 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.024540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1599 % Double Excitation Contribution (+/-): 0.9029 % / 2.9371 % ||T1||/||T2|| : 5.0041 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 | 39 | | 0.955787 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.054389 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.072003 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.091860 | | 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.044362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196122 Printed all double excitations greater than 0.039192 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= 0.671154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495777 13.490783 2 0.670450 18.243873 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= 0.670450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495775 13.490718 2 0.670447 18.243801 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 -198.127418680476950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7435 % Double Excitation Contribution (+/-): 0.3480 % / 0.9086 % ||T1||/||T2|| : 8.8647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977294 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.025529 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.036124 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.023959 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.031959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5997 % Double Excitation Contribution (+/-): 0.3807 % / 1.0196 % ||T1||/||T2|| : 8.3911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.976069 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.029452 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.034991 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.039843 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.024031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023667 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495526 13.483936 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495525 13.483915 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 -198.302341256698298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7581 % Double Excitation Contribution (+/-): 0.3439 % / 0.8980 % ||T1||/||T2|| : 8.9176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977364 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.025138 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.035709 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.023774 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.031549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022288 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.344195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5797405415 15.7755426167 2 0.5841020367 15.8942249395 3 1.1359542873 30.9108885567 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.218125495699695 @@ 8 2 -198.213764000453494 @@ 8 3 -197.661911749892596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8005 % Double Excitation Contribution : 4.1995 % ||T1||/||T2|| : 4.7762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690051 | | 3 6 | 1 1 | 55 | | 0.690051 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058446 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.051674 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.058446 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.051674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195755 Printed all double excitations greater than 0.040985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9436 % Double Excitation Contribution : 4.0564 % ||T1||/||T2|| : 4.8633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.690434 | | 3 6 | 1 1 | 55 | | 0.690440 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058287 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.050071 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.058286 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.050070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195902 Printed all double excitations greater than 0.040281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0284 % Double Excitation Contribution : 99.9716 % ||T1||/||T2|| : 0.0168 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 | 71 | | -0.007075 | | 2 7 | 3 1 | 72 | | -0.006592 | | 3 6 | 2 1 | 56 | | -0.007076 | | 3 6 | 3 1 | 57 | | -0.006592 | | 6 3 | 1 1 | 32 | | -0.006581 | | 7 2 | 1 1 | 17 | | -0.006578 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.620646 | | 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.247410 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.620595 | | 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.247401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.003368 Printed all double excitations greater than 0.199972 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= 1.135954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579250 15.762205 2 0.583593 15.880375 3 1.154036 31.402921 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= 1.154036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579291 15.763302 2 0.583635 15.881518 3 1.152580 31.363306 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= 1.152580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579287 15.763192 2 0.583631 15.881403 3 1.152698 31.366516 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= 1.152698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579287 15.763201 2 0.583631 15.881412 3 1.152689 31.366256 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 -197.645177307785247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8804 % Double Excitation Contribution : 4.1196 % ||T1||/||T2|| : 4.8244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690340 | | 3 6 | 1 1 | 55 | | 0.690340 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.057367 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.050604 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.057367 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.050604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195837 Printed all double excitations greater than 0.040593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0223 % Double Excitation Contribution : 3.9777 % ||T1||/||T2|| : 4.9133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.690722 | | 3 6 | 1 1 | 55 | | 0.690722 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.057210 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.048991 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.057210 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.048991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195982 Printed all double excitations greater than 0.039888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0317 % Double Excitation Contribution : 99.9683 % ||T1||/||T2|| : 0.0178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 71 | | -0.007331 | | 2 7 | 3 1 | 72 | | -0.006826 | | 3 6 | 2 1 | 56 | | -0.007331 | | 3 6 | 3 1 | 57 | | -0.006826 | | 6 3 | 1 1 | 32 | | -0.007177 | | 7 2 | 1 1 | 17 | | -0.007176 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.618254 | | 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.246692 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.618151 | | 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.246678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.003559 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= 0.583631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578319 15.736853 2 0.582624 15.853997 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= 0.582624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578317 15.736801 2 0.582622 15.853942 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 -198.215244364822638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0583 % Double Excitation Contribution : 3.9417 % ||T1||/||T2|| : 4.9366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690987 | | 3 6 | 1 1 | 55 | | 0.690987 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.055004 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.048259 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.055004 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.048259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196019 Printed all double excitations greater than 0.039708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1975 % Double Excitation Contribution : 3.8025 % ||T1||/||T2|| : 5.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.691357 | | 3 6 | 1 1 | 55 | | 0.691357 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.054836 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.046636 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.054836 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.046636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196161 Printed all double excitations greater than 0.039000 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578309 15.736578 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 -198.219557432096565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0583 % Double Excitation Contribution : 3.9417 % ||T1||/||T2|| : 4.9366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690987 | | 3 6 | 1 1 | 55 | | 0.690987 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.055004 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.048259 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.055004 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.048259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196019 Printed all double excitations greater than 0.039708 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.336682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5703152187 15.5190665371 2 0.5852535491 15.9255591836 3 1.0773507645 29.3162055808 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.227550818483820 @@ 8 2 -198.212612488137410 @@ 8 3 -197.720515272725976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6773 % Double Excitation Contribution (+/-): 0.3501 % / 0.9726 % ||T1||/||T2|| : 8.6372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.699352 | | 3 6 | 1 1 | 55 | | 0.699349 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028320 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025314 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028320 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.025314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5911 % Double Excitation Contribution (+/-): 0.3764 % / 1.0325 % ||T1||/||T2|| : 8.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.699931 | | 3 6 | 1 1 | 55 | | 0.699936 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028570 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.026191 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.028569 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.026192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0138 % Double Excitation Contribution (+/-): 63.6263 % / 36.3599 % ||T1||/||T2|| : 0.0117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.002752 | | 2 7 | 2 1 | 71 | | -0.002608 | | 2 7 | 3 1 | 72 | | -0.003169 | | 3 6 | 1 1 | 55 | | 0.002753 | | 3 6 | 2 1 | 56 | | 0.002599 | | 3 6 | 3 1 | 57 | | 0.003166 | | 6 3 | 1 1 | 32 | | -0.006477 | | 7 2 | 1 1 | 17 | | 0.006477 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.761191 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.368249 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.368249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.002347 Printed all double excitations greater than 0.199986 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= 1.077351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569656 15.501130 2 0.584633 15.908668 3 1.101469 29.972486 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= 1.101469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569708 15.502536 2 0.584681 15.909972 3 1.099435 29.917156 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= 1.099435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569698 15.502283 2 0.584671 15.909716 3 1.099608 29.921858 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= 1.099608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569699 15.502304 2 0.584672 15.909737 3 1.099593 29.921459 Converged root to diff. 0.000015 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.698272615406324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7101 % Double Excitation Contribution (+/-): 0.3411 % / 0.9488 % ||T1||/||T2|| : 8.7478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.699467 | | 3 6 | 1 1 | 55 | | 0.699467 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.027662 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.024656 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.027662 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.024656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6264 % Double Excitation Contribution (+/-): 0.3665 % / 1.0070 % ||T1||/||T2|| : 8.4737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.700060 | | 3 6 | 1 1 | 55 | | 0.700060 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.027890 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025516 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.027890 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.025516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0185 % Double Excitation Contribution (+/-): 55.7288 % / 44.2527 % ||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 | 71 | | -0.003429 | | 2 7 | 3 1 | 72 | | -0.004257 | | 3 6 | 2 1 | 56 | | 0.003429 | | 3 6 | 3 1 | 57 | | 0.004257 | | 6 3 | 1 1 | 32 | | -0.007353 | | 7 2 | 1 1 | 17 | | 0.007353 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.707801 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.405002 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.405001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9106 Printed all single excitations greater than 0.002721 Printed all double excitations greater than 0.199981 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= 0.584672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568749 15.476457 2 0.583780 15.885474 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= 0.583780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568746 15.476377 2 0.583777 15.885393 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 -198.214088567390689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7629 % Double Excitation Contribution (+/-): 0.3268 % / 0.9103 % ||T1||/||T2|| : 8.9352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.699661 | | 3 6 | 1 1 | 55 | | 0.699661 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026619 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.023619 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026619 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.023619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6834 % Double Excitation Contribution (+/-): 0.3507 % / 0.9659 % ||T1||/||T2|| : 8.6576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.700268 | | 3 6 | 1 1 | 55 | | 0.700268 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026815 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.024450 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.026815 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.024450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022949 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568732 15.475972 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.229134502713293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7643 % Double Excitation Contribution (+/-): 0.3264 % / 0.9093 % ||T1||/||T2|| : 8.9400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.699666 | | 3 6 | 1 1 | 55 | | 0.699666 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026597 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.023597 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026597 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.023597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022233 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.2536794596 Total MP2 energy: -198.7814873071 Total CC2 energy: -198.7836550239 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7682743 | 20.90581 | 168616.724 | 97.25 | | ^1Ag | 2 | 0.8352774 | 22.72905 | 183322.198 | 96.42 | | ^1Ag | 3 | 1.0463924 | 28.47378 | 229656.576 | 96.58 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7324488 | 19.93095 | 160753.931 | 99.10 | | ^3Ag | 2 | 0.7538760 | 20.51401 | 165456.664 | 98.97 | | ^3Ag | 3 | 0.9928997 | 27.01818 | 217916.299 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5020980 | 13.66278 | 110197.764 | 96.35 | | ^1B3u | 2 | 0.9318230 | 25.35619 | 204511.499 | 97.69 | | ^1B3u | 3 | 1.0748002 | 29.24680 | 235891.376 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4847930 | 13.19189 | 106399.770 | 98.77 | | ^3B3u | 2 | 0.8766761 | 23.85557 | 192408.161 | 99.27 | | ^3B3u | 3 | 1.0440603 | 28.41033 | 229144.741 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5020980 | 13.66278 | 110197.764 | 96.35 | | ^1B2u | 2 | 0.9318230 | 25.35619 | 204511.499 | 97.69 | | ^1B2u | 3 | 1.0748002 | 29.24680 | 235891.376 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4847930 | 13.19189 | 106399.770 | 98.77 | | ^3B2u | 2 | 0.8766761 | 23.85557 | 192408.161 | 99.27 | | ^3B2u | 3 | 1.0440603 | 28.41033 | 229144.741 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7677868 | 20.89254 | 168509.730 | 96.90 | | ^1B1g | 2 | 0.7682741 | 20.90580 | 168616.669 | 96.70 | | ^1B1g | 3 | 1.1394542 | 31.00613 | 250081.293 | 95.13 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7538770 | 20.51404 | 165456.873 | 98.97 | | ^3B1g | 2 | 0.7681845 | 20.90336 | 168597.005 | 98.88 | | ^3B1g | 3 | 1.1317094 | 30.79538 | 248381.502 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5710870 | 15.54007 | 125339.100 | 96.82 | | ^1B1u | 2 | 0.5942225 | 16.16962 | 130416.763 | 96.48 | | ^1B1u | 3 | 0.9989758 | 27.18351 | 219249.844 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5423106 | 14.75702 | 119023.416 | 99.02 | | ^3B1u | 2 | 0.5612678 | 15.27287 | 123184.046 | 98.93 | | ^3B1u | 3 | 0.9794838 | 26.65311 | 214971.850 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5032338 | 13.69369 | 110447.060 | 96.79 | | ^1B2g | 2 | 0.6649140 | 18.09323 | 145931.756 | 96.51 | | ^1B2g | 3 | 1.0734371 | 29.20971 | 235592.215 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4891166 | 13.30954 | 107348.678 | 98.94 | | ^3B2g | 2 | 0.6621110 | 18.01696 | 145316.570 | 98.80 | | ^3B2g | 3 | 1.0618495 | 28.89439 | 233049.018 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5032338 | 13.69369 | 110447.060 | 96.79 | | ^1B3g | 2 | 0.6649140 | 18.09323 | 145931.756 | 96.51 | | ^1B3g | 3 | 1.0734371 | 29.20971 | 235592.215 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4891166 | 13.30954 | 107348.678 | 98.94 | | ^3B3g | 2 | 0.6621110 | 18.01696 | 145316.570 | 98.80 | | ^3B3g | 3 | 1.0618495 | 28.89439 | 233049.018 | 98.09 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5710865 | 15.54005 | 125338.996 | 96.82 | | ^1Au | 2 | 0.5750016 | 15.64659 | 126198.269 | 96.91 | | ^1Au | 3 | 1.3377257 | 36.40137 | 293596.849 | 95.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5612673 | 15.27286 | 123183.932 | 98.93 | | ^3Au | 2 | 0.5761608 | 15.67813 | 126452.688 | 98.87 | | ^3Au | 3 | 1.3304526 | 36.20346 | 292000.581 | 98.32 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0153806922 2 ^1Ag -197.9483776248 3 ^1Ag -197.7372626606 1 ^3Ag -198.0512062141 2 ^3Ag -198.0297789855 3 ^3Ag -197.7907553008 1 ^1B3u -198.2815570646 2 ^1B3u -197.8518320608 3 ^1B3u -197.7088548197 1 ^3B3u -198.2988619974 2 ^3B3u -197.9069789288 3 ^3B3u -197.7395947539 1 ^1B2u -198.2815570646 2 ^1B2u -197.8518320608 3 ^1B2u -197.7088548197 1 ^3B2u -198.2988619974 2 ^3B2u -197.9069789288 3 ^3B2u -197.7395947539 1 ^1B1g -198.0158681950 2 ^1B1g -198.0153809454 3 ^1B1g -197.6442008038 1 ^3B1g -198.0297780359 2 ^3B1g -198.0154705381 3 ^3B1g -197.6519456200 1 ^1B1u -198.2125680573 2 ^1B1u -198.1894325243 3 ^1B1u -197.7846792218 1 ^3B1u -198.2413444325 2 ^3B1u -198.2223872070 3 ^3B1u -197.8041711959 1 ^1B2g -198.2804211868 2 ^1B2g -198.1187410136 3 ^1B2g -197.7102178985 1 ^3B2g -198.2945384556 2 ^3B2g -198.1215440063 3 ^3B2g -197.7218055565 1 ^1B3g -198.2804211868 2 ^1B3g -198.1187410136 3 ^1B3g -197.7102178985 1 ^3B3g -198.2945384556 2 ^3B3g -198.1215440063 3 ^3B3g -197.7218055565 1 ^1Au -198.2125685324 2 ^1Au -198.2086533967 3 ^1Au -197.4459293385 1 ^3Au -198.2223877281 2 ^3Au -198.2074941785 3 ^3Au -197.4532024711 Total SCF energy: -198.2536794596 Total RSTAR energy: -198.7836550239 Total CCSD energy: -198.7852514521 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7731029 | 21.03720 | 169676.481 | 97.24 | | ^1Ag | 2 | 0.8487425 | 23.09546 | 186277.444 | 96.81 | | ^1Ag | 3 | 1.0533094 | 28.66201 | 231174.697 | 96.55 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7359950 | 20.02744 | 161532.231 | 99.19 | | ^3Ag | 2 | 0.7585676 | 20.64167 | 166486.333 | 99.07 | | ^3Ag | 3 | 0.9967351 | 27.12254 | 218758.067 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5121327 | 13.93584 | 112400.142 | 96.67 | | ^1B3u | 2 | 0.9319808 | 25.36049 | 204546.135 | 97.41 | | ^1B3u | 3 | 1.0794467 | 29.37324 | 236911.155 | 95.18 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4937114 | 13.43457 | 108357.134 | 98.95 | | ^3B3u | 2 | 0.8747518 | 23.80321 | 191985.830 | 99.20 | | ^3B3u | 3 | 1.0467998 | 28.48487 | 229746.000 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5121327 | 13.93584 | 112400.142 | 96.67 | | ^1B2u | 2 | 0.9319808 | 25.36049 | 204546.135 | 97.41 | | ^1B2u | 3 | 1.0794467 | 29.37324 | 236911.155 | 95.18 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4937114 | 13.43457 | 108357.134 | 98.95 | | ^3B2u | 2 | 0.8747518 | 23.80321 | 191985.830 | 99.20 | | ^3B2u | 3 | 1.0467998 | 28.48487 | 229746.000 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7730362 | 21.03539 | 169661.834 | 96.98 | | ^1B1g | 2 | 0.7731021 | 21.03718 | 169676.289 | 96.71 | | ^1B1g | 3 | 1.1458782 | 31.18093 | 251491.194 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7585706 | 20.64176 | 166487.005 | 99.07 | | ^3B1g | 2 | 0.7730086 | 21.03463 | 169655.776 | 98.98 | | ^3B1g | 3 | 1.1390407 | 30.99487 | 249990.527 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5765112 | 15.68767 | 126529.577 | 96.88 | | ^1B1u | 2 | 0.6028650 | 16.40479 | 132313.569 | 96.68 | | ^1B1u | 3 | 1.0089845 | 27.45586 | 221446.497 | 96.40 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5462881 | 14.86526 | 119896.389 | 99.12 | | ^3B1u | 2 | 0.5664355 | 15.41349 | 124318.216 | 99.04 | | ^3B1u | 3 | 0.9871494 | 26.86170 | 216654.252 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5083628 | 13.83326 | 111572.742 | 96.79 | | ^1B2g | 2 | 0.6718624 | 18.28231 | 147456.762 | 96.66 | | ^1B2g | 3 | 1.0859381 | 29.54988 | 238335.854 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4937848 | 13.43657 | 108373.242 | 99.02 | | ^3B2g | 2 | 0.6683876 | 18.18775 | 146694.117 | 98.94 | | ^3B2g | 3 | 1.0730570 | 29.19937 | 235508.790 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5083628 | 13.83326 | 111572.742 | 96.79 | | ^1B3g | 2 | 0.6718624 | 18.28231 | 147456.762 | 96.66 | | ^1B3g | 3 | 1.0859381 | 29.54988 | 238335.854 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4937848 | 13.43657 | 108373.242 | 99.02 | | ^3B3g | 2 | 0.6683876 | 18.18775 | 146694.117 | 98.94 | | ^3B3g | 3 | 1.0730570 | 29.19937 | 235508.790 | 98.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5765113 | 15.68767 | 126529.603 | 96.88 | | ^1Au | 2 | 0.5807147 | 15.80205 | 127452.135 | 97.01 | | ^1Au | 3 | 1.3441954 | 36.57742 | 295016.797 | 94.63 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5664336 | 15.41344 | 124317.805 | 99.04 | | ^3Au | 2 | 0.5817588 | 15.83046 | 127681.287 | 98.98 | | ^3Au | 3 | 1.3366820 | 36.37297 | 293367.777 | 98.34 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0121485148 2 ^1Ag -197.9365089605 3 ^1Ag -197.7319420212 1 ^3Ag -198.0492564465 2 ^3Ag -198.0266838960 3 ^3Ag -197.7885163484 1 ^1B3u -198.2731187171 2 ^1B3u -197.8532706777 3 ^1B3u -197.7058047948 1 ^3B3u -198.2915400189 2 ^3B3u -197.9104996399 3 ^3B3u -197.7384516441 1 ^1B2u -198.2731187171 2 ^1B2u -197.8532706777 3 ^1B2u -197.7058047948 1 ^3B2u -198.2915400189 2 ^3B2u -197.9104996399 3 ^3B2u -197.7384516441 1 ^1B1g -198.0122152513 2 ^1B1g -198.0121493856 3 ^1B1g -197.6393732468 1 ^3B1g -198.0266808341 2 ^3B1g -198.0122428509 3 ^3B1g -197.6462107896 1 ^1B1u -198.2087402755 2 ^1B1u -198.1823864676 3 ^1B1u -197.7762669609 1 ^3B1u -198.2389633027 2 ^3B1u -198.2188159759 3 ^3B1u -197.7981020391 1 ^1B2g -198.2768886316 2 ^1B2g -198.1133890038 3 ^1B2g -197.6993133869 1 ^3B2g -198.2914666261 2 ^3B2g -198.1168638683 3 ^3B2g -197.7121944391 1 ^1B3g -198.2768886316 2 ^1B3g -198.1133890038 3 ^1B3g -197.6993133869 1 ^3B3g -198.2914666261 2 ^3B3g -198.1168638683 3 ^3B3g -197.7121944391 1 ^1Au -198.2087401576 2 ^1Au -198.2045367891 3 ^1Au -197.4410560077 1 ^3Au -198.2188178509 2 ^3Au -198.2034926986 3 ^3Au -197.4485694959 Total SCF energy: -198.2536794596 Total RSTAR energy: -198.7852514521 Total CC3 energy: -198.7978660372 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7746972 | 21.08058 | 170026.382 | 96.58 | | ^1Ag | 2 | 0.8493347 | 23.11157 | 186407.415 | 95.71 | | ^1Ag | 3 | 1.0520886 | 28.62879 | 230906.754 | 94.83 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7391495 | 20.11328 | 162224.555 | 98.99 | | ^3Ag | 2 | 0.7609193 | 20.70567 | 167002.479 | 98.82 | | ^3Ag | 3 | 0.9977343 | 27.14973 | 218977.360 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5134739 | 13.97234 | 112694.500 | 95.66 | | ^1B3u | 2 | 0.9317000 | 25.35285 | 204484.504 | 96.87 | | ^1B3u | 3 | 1.0754985 | 29.26580 | 236044.641 | 91.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4957138 | 13.48906 | 108796.603 | 98.62 | | ^3B3u | 2 | 0.8745957 | 23.79896 | 191951.564 | 99.03 | | ^3B3u | 3 | 1.0436196 | 28.39833 | 229048.021 | 97.08 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5134739 | 13.97234 | 112694.500 | 95.66 | | ^1B2u | 2 | 0.9317000 | 25.35285 | 204484.504 | 96.87 | | ^1B2u | 3 | 1.0754985 | 29.26580 | 236044.641 | 91.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4957138 | 13.48906 | 108796.603 | 98.62 | | ^3B2u | 2 | 0.8745957 | 23.79896 | 191951.564 | 99.03 | | ^3B2u | 3 | 1.0436196 | 28.39833 | 229048.021 | 97.08 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7746981 | 21.08061 | 170026.568 | 95.84 | | ^1B1g | 2 | 0.7749714 | 21.08804 | 170086.552 | 96.16 | | ^1B1g | 3 | 1.1264228 | 30.65152 | 247221.230 | 28.49 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7609235 | 20.70578 | 167003.409 | 98.82 | | ^3B1g | 2 | 0.7750427 | 21.08999 | 170102.218 | 98.70 | | ^3B1g | 3 | 1.0880760 | 29.60805 | 238805.068 | 2.81 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5783150 | 15.73675 | 126925.479 | 96.06 | | ^1B1u | 2 | 0.6043486 | 16.44516 | 132639.178 | 95.72 | | ^1B1u | 3 | 1.0095947 | 27.47247 | 221580.418 | 95.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5491757 | 14.94383 | 120530.129 | 98.87 | | ^3B1u | 2 | 0.5687253 | 15.47580 | 124820.778 | 98.76 | | ^3B1u | 3 | 0.9885197 | 26.89899 | 216954.996 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5093528 | 13.86019 | 111790.007 | 95.95 | | ^1B2g | 2 | 0.6733239 | 18.32208 | 147777.513 | 95.66 | | ^1B2g | 3 | 1.0793157 | 29.36967 | 236882.408 | 88.67 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4955248 | 13.48392 | 108755.118 | 98.76 | | ^3B2g | 2 | 0.6704474 | 18.24380 | 147146.185 | 98.60 | | ^3B2g | 3 | 1.0668924 | 29.03162 | 234155.824 | 96.16 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5093528 | 13.86019 | 111790.007 | 95.95 | | ^1B3g | 2 | 0.6733239 | 18.32208 | 147777.513 | 95.66 | | ^1B3g | 3 | 1.0793157 | 29.36967 | 236882.408 | 88.67 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4955248 | 13.48392 | 108755.118 | 98.76 | | ^3B3g | 2 | 0.6704474 | 18.24380 | 147146.185 | 98.60 | | ^3B3g | 3 | 1.0668924 | 29.03162 | 234155.824 | 96.16 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5783086 | 15.73658 | 126924.067 | 96.06 | | ^1Au | 2 | 0.5826217 | 15.85394 | 127870.676 | 96.20 | | ^1Au | 3 | 1.1526887 | 31.36626 | 252985.932 | 0.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5687315 | 15.47597 | 124822.143 | 98.76 | | ^3Au | 2 | 0.5837775 | 15.88539 | 128124.344 | 98.68 | | ^3Au | 3 | 1.0995934 | 29.92146 | 241332.859 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0231688324 2 ^1Ag -197.9485313540 3 ^1Ag -197.7457774454 1 ^3Ag -198.0587165698 2 ^3Ag -198.0369467480 3 ^3Ag -197.8001317613 1 ^1B3u -198.2843921086 2 ^1B3u -197.8661660762 3 ^1B3u -197.7223675085 1 ^3B3u -198.3021522362 2 ^3B3u -197.9232703491 3 ^3B3u -197.7542464542 1 ^1B2u -198.2843921086 2 ^1B2u -197.8661660762 3 ^1B2u -197.7223675085 1 ^3B2u -198.3021522362 2 ^3B2u -197.9232703491 3 ^3B2u -197.7542464542 1 ^1B1g -198.0231679825 2 ^1B1g -198.0228946775 3 ^1B1g -197.6714432212 1 ^3B1g -198.0369425106 2 ^3B1g -198.0228232967 3 ^3B1g -197.7097900772 1 ^1B1u -198.2195509962 2 ^1B1u -198.1935174683 3 ^1B1u -197.7882713592 1 ^3B1u -198.2486903567 2 ^3B1u -198.2291407215 3 ^3B1u -197.8093463315 1 ^1B2g -198.2885132818 2 ^1B2g -198.1245421389 3 ^1B2g -197.7185503623 1 ^3B2g -198.3023412567 2 ^3B2g -198.1274186805 3 ^3B2g -197.7309735931 1 ^1B3g -198.2885132818 2 ^1B3g -198.1245421389 3 ^1B3g -197.7185503623 1 ^3B3g -198.3023412567 2 ^3B3g -198.1274186805 3 ^3B3g -197.7309735931 1 ^1Au -198.2195574321 2 ^1Au -198.2152443648 3 ^1Au -197.6451773078 1 ^3Au -198.2291345027 2 ^3Au -198.2140885674 3 ^3Au -197.6982726154 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 88195.275 22183.576 Date and time (Linux) : Thu Jan 23 15:28:28 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 hours 29 minutes 59 seconds Total wall time used in DALTON: 6 hours 9 minutes 45 seconds Date and time (Linux) : Thu Jan 23 15:28:28 2020 Host name : nazare034.cluster