************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:01:33 2020 Host name : nazare014.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.10000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.874629 0.000000 1.000000 0.000000 IC 12.874629 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 39253.87 MHz ( 1.309368 cm-1) @ Nuclear repulsion energy : 36.818181818182 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 2.38 seconds Total CPU time used in HERMIT: 2.56 seconds Total wall time used in HERMIT: 0.65 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 -26.391465 -1.938391 -0.768459 Huckel EHT eigenvalues for symmetry : 2 -0.840192 Huckel EHT eigenvalues for symmetry : 3 -0.840192 Huckel EHT eigenvalues for symmetry : 5 -26.392756 -1.391026 -0.488304 Huckel EHT eigenvalues for symmetry : 6 -0.619808 Huckel EHT eigenvalues for symmetry : 7 -0.619808 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:01:33 2020 Host name : nazare014.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -198.479199533 3.08D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997272 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.720345514 6.83D-01 -2.41D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993595 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.734892259 1.51D-01 -1.45D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997924 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.736192675 4.89D-02 -1.30D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996359 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.736302609 7.41D-03 -1.10D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996781 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.736305391 8.89D-04 -2.78D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996729 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.736305444 1.04D-04 -5.28D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996733 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.736305445 1.03D-05 -7.45D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996732 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.736305445 9.76D-07 -7.39D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.736305444891 9.76D-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 -26.40093198 -1.95019314 -0.85411412 0.45932582 0.62921862 1.37954700 1.92789956 2.03051237 2.57980109 4.08401232 4.64552950 5.04402687 5.18702925 5.19902301 6.78855810 10.63324937 11.10395930 11.86371512 11.90605786 14.69803842 14.86529085 15.12996874 15.13714159 2 B3u -0.88844150 0.54687409 1.53093865 2.08027848 4.20869297 4.28250507 5.12414170 5.64333385 11.30661721 11.52839618 14.33910924 14.76037361 15.08988177 15.94690158 31.17569342 33.83054159 3 B2u -0.88844150 0.54687409 1.53093865 2.08027848 4.20869297 4.28250507 5.12414170 5.64333385 11.30661721 11.52839618 14.33910924 14.76037361 15.08988177 15.94690158 31.17569342 33.83054159 4 B1g 1.37954700 4.08401232 5.18702925 11.10395930 11.86371512 14.86529085 15.12996874 31.16424701 5 B1u -26.40042377 -1.41399076 0.31228639 0.60027431 0.95275859 1.81257622 1.97696709 2.42537258 3.95340115 4.74630273 5.24731671 5.37883549 5.51940484 6.91050298 8.43345506 11.48984541 11.94843148 13.12808101 13.21609001 14.58876499 14.96226038 15.67230146 6 B2g -0.59919777 0.67422510 2.16216910 2.52487523 4.68370164 5.22676185 5.59298491 6.75912173 12.23784412 13.80916634 14.36844628 15.26286191 15.71241768 16.93157710 31.77734723 34.30575849 7 B3g -0.59919777 0.67422510 2.16216910 2.52487523 4.68370164 5.22676185 5.59298491 6.75912173 12.23784412 13.80916634 14.36844628 15.26286191 15.71241768 16.93157710 31.77734723 34.30575849 8 Au 1.81257622 5.24731671 5.51940484 11.94843148 13.21609001 14.96226038 15.67230146 31.44084644 E(LUMO) : 0.31228639 au (symmetry 5) - E(HOMO) : -0.59919777 au (symmetry 7) ------------------------------------------ gap : 0.91148416 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.582 0.299 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.736305444891 @ Nuclear repulsion: 36.818181818182 @ Electronic energy: -235.554487263073 @ Final gradient norm: 0.000000975581 Date and time (Linux) : Wed Jan 22 20:01:34 2020 Host name : nazare014.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7084 -0.0079 0.0035 0.0867 -0.0153 -0.0000 0.1940 2 F :s 0.0052 0.6235 0.2227 0.0613 -0.0314 -0.0000 1.1033 3 F :s -0.0001 0.0049 -0.0201 -0.8712 0.2132 -0.0000 -2.0214 4 F :s -0.0016 -0.0123 0.0162 0.0626 -0.0141 0.0000 2.0691 5 F :s -0.0020 -0.0635 0.1640 3.0741 -0.4116 0.0000 3.2961 6 F :pz -0.0072 -0.1696 0.6484 -0.1250 -0.1839 -0.0000 -0.0727 7 F :pz 0.0036 -0.0118 -0.0037 0.1089 0.5555 -0.0000 -0.5886 8 F :pz 0.0042 0.0281 0.0039 -0.5574 -2.5309 0.0000 2.4111 9 F :pz 0.0016 0.0314 -0.0446 0.2592 1.4552 0.0000 -0.7126 10 F :dxx -0.0005 0.0008 0.0010 -0.0315 0.0050 0.0042 -0.0679 11 F :dyy -0.0005 0.0008 0.0010 -0.0315 0.0050 -0.0042 -0.0679 12 F :dzz -0.0001 0.0029 -0.0030 -0.0318 0.0077 0.0000 -0.0582 13 F :dxx 0.0010 -0.0026 0.0008 -0.0582 0.0090 0.0262 -0.1535 14 F :dyy 0.0010 -0.0026 0.0008 -0.0582 0.0090 -0.0262 -0.1535 15 F :dzz -0.0008 0.0049 -0.0091 -0.0667 0.0349 -0.0000 -0.1396 16 F :dxx 0.0000 0.0008 -0.0092 -0.5761 0.1573 0.3314 -1.2810 17 F :dyy 0.0000 0.0008 -0.0092 -0.5761 0.1573 -0.3314 -1.2810 18 F :dzz 0.0001 0.0102 -0.0278 -0.5784 0.1384 -0.0000 -0.8843 19 F :fxxz -0.0001 0.0004 -0.0005 0.0032 0.0134 -0.0003 -0.0103 20 F :fyyz -0.0001 0.0004 -0.0005 0.0032 0.0134 0.0003 -0.0103 21 F :fzzz -0.0001 -0.0006 0.0011 0.0034 0.0102 0.0000 -0.0081 22 F :fxxz -0.0002 -0.0012 -0.0032 0.0536 0.2712 -0.0052 -0.2700 23 F :fyyz -0.0002 -0.0012 -0.0032 0.0536 0.2712 0.0052 -0.2700 24 F :fzzz -0.0002 -0.0052 0.0021 0.0588 0.2617 -0.0000 -0.2606 25 F :g500 -0.0001 0.0002 -0.0001 -0.0106 0.0022 -0.0067 -0.0217 26 F :g500 -0.0003 0.0005 -0.0001 -0.0212 0.0043 -0.0000 -0.0434 27 F :g500 -0.0001 0.0005 -0.0002 -0.0205 0.0045 -0.0069 -0.0491 28 F :g500 -0.0001 0.0002 -0.0001 -0.0106 0.0022 0.0067 -0.0217 29 F :g500 -0.0001 0.0005 -0.0002 -0.0205 0.0045 0.0069 -0.0491 30 F :g500 0.0000 0.0009 -0.0008 -0.0105 0.0031 0.0000 -0.0258 Orbital 8 9 10 11 12 13 1 F :s -0.1232 -0.0334 0.0000 -0.0336 0.4020 -0.0000 2 F :s -0.7672 -0.2447 0.0000 0.1890 0.8810 -0.0000 3 F :s 1.1203 0.4999 -0.0000 0.8187 -5.6212 0.0000 4 F :s -1.5377 -1.6406 0.0000 -1.8777 9.3177 -0.0000 5 F :s -1.4289 0.2086 -0.0000 0.0514 2.9214 -0.0000 6 F :pz -0.4088 0.4382 -0.0000 -0.6542 -0.0842 0.0000 7 F :pz -1.1573 1.5392 0.0000 0.3486 -0.2109 0.0000 8 F :pz 5.1811 -5.5535 -0.0000 -0.8051 0.7549 -0.0000 9 F :pz -0.9446 0.2046 0.0000 -0.0082 -0.1082 -0.0000 10 F :dxx 0.0369 0.0144 -0.0067 0.0552 -0.1638 0.0733 11 F :dyy 0.0369 0.0144 0.0067 0.0552 -0.1638 -0.0733 12 F :dzz 0.0421 0.0024 -0.0000 -0.0499 -0.1828 0.0000 13 F :dxx 0.0684 0.0048 0.0080 0.0637 -0.4072 0.0190 14 F :dyy 0.0684 0.0048 -0.0080 0.0637 -0.4072 -0.0190 15 F :dzz 0.0971 0.1136 -0.0000 0.0582 -0.4753 0.0000 16 F :dxx 0.4191 -0.0920 0.0816 -0.0838 -1.5031 -0.2222 17 F :dyy 0.4191 -0.0920 -0.0816 -0.0838 -1.5031 0.2222 18 F :dzz 0.8663 0.6609 -0.0000 0.4769 -1.4999 0.0000 19 F :fxxz -0.0252 0.0213 -0.0287 0.0056 -0.0014 -0.0039 20 F :fyyz -0.0252 0.0213 0.0287 0.0056 -0.0014 0.0039 21 F :fzzz -0.0224 0.0205 0.0000 0.0104 0.0027 -0.0000 22 F :fxxz -0.5515 0.6549 0.3266 0.1315 -0.1500 0.0282 23 F :fyyz -0.5515 0.6549 -0.3266 0.1315 -0.1500 -0.0282 24 F :fzzz -0.5505 0.6647 0.0000 0.2283 -0.0406 0.0000 25 F :g500 0.0158 0.0121 -0.0058 0.0295 -0.0582 0.0472 26 F :g500 0.0317 0.0242 -0.0000 0.0590 -0.1163 0.0000 27 F :g500 0.0211 -0.0027 -0.0092 -0.0183 -0.1266 0.0545 28 F :g500 0.0158 0.0121 0.0058 0.0295 -0.0582 -0.0472 29 F :g500 0.0211 -0.0027 0.0092 -0.0183 -0.1266 -0.0545 30 F :g500 0.0082 -0.0093 0.0000 -0.0352 -0.0720 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6733 0.3089 0.1900 -0.7131 0.2505 0.0000 -0.5618 2 F :px -0.0038 -0.4983 0.0054 -1.6209 -0.2719 -0.0000 1.2552 3 F :px 0.0021 2.3691 0.0292 6.9636 1.4150 0.0000 -6.7821 4 F :px -0.0373 -1.0601 -0.0565 -0.6646 -0.2209 -0.0000 0.6513 5 F :dxz -0.0034 -0.0022 0.0100 0.0012 0.0701 -0.0000 0.0322 6 F :dxz -0.0050 -0.0010 0.0670 0.0164 0.0039 0.0000 0.0139 7 F :dxz -0.0158 -0.0196 0.6292 0.1338 -0.3096 0.0000 -0.1204 8 F :fxxx -0.0001 -0.0127 0.0010 -0.0324 -0.0201 0.0140 0.0701 9 F :fxyy -0.0001 -0.0127 0.0010 -0.0324 -0.0201 -0.0419 0.0701 10 F :fxzz 0.0013 -0.0108 -0.0028 -0.0317 0.0019 0.0000 0.0766 11 F :fxxx -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 -0.1461 1.0451 12 F :fxyy -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 0.4384 1.0451 13 F :fxzz 0.0042 -0.2479 0.0180 -0.7654 -0.5198 -0.0000 0.9205 14 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 0.0026 0.0172 15 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 -0.0079 0.0172 16 F :g500 -0.0013 -0.0010 -0.0119 -0.0033 0.0492 -0.0000 0.0214 Orbital 8 9 10 11 1 F :px 0.0088 -0.3220 -0.0000 5.3131 2 F :px -0.0931 0.0781 0.0000 -2.5312 3 F :px 0.3639 1.0139 0.0000 -5.7508 4 F :px 0.0024 0.0076 0.0000 -1.0881 5 F :dxz 0.1436 -0.0213 0.0000 -0.0193 6 F :dxz -0.0486 0.5600 -0.0000 0.2694 7 F :dxz -0.4383 -0.0722 -0.0000 -0.0040 8 F :fxxx 0.0011 -0.0434 -0.0025 0.0357 9 F :fxyy 0.0011 -0.0434 0.0074 0.0357 10 F :fxzz -0.0264 0.0727 0.0000 0.0748 11 F :fxxx -0.1520 -0.1139 -0.0070 0.5657 12 F :fxyy -0.1520 -0.1139 0.0210 0.5657 13 F :fxzz 0.2154 -0.1792 -0.0000 0.5289 14 F :g500 0.0839 0.0964 -0.1420 -0.0309 15 F :g500 0.0839 0.0964 0.4260 -0.0309 16 F :g500 0.1134 -0.2477 0.0000 -0.0327 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6733 0.3089 0.1900 -0.7131 0.2505 -0.0000 -0.5618 2 F :py -0.0038 -0.4983 0.0054 -1.6209 -0.2719 0.0000 1.2552 3 F :py 0.0021 2.3691 0.0292 6.9636 1.4150 0.0000 -6.7821 4 F :py -0.0373 -1.0601 -0.0565 -0.6646 -0.2209 0.0000 0.6513 5 F :dyz -0.0034 -0.0022 0.0100 0.0012 0.0701 0.0000 0.0322 6 F :dyz -0.0050 -0.0010 0.0670 0.0164 0.0039 -0.0000 0.0139 7 F :dyz -0.0158 -0.0196 0.6292 0.1338 -0.3096 0.0000 -0.1204 8 F :fxxy -0.0001 -0.0127 0.0010 -0.0324 -0.0201 -0.0419 0.0701 9 F :fyyy -0.0001 -0.0127 0.0010 -0.0324 -0.0201 0.0140 0.0701 10 F :fyzz 0.0013 -0.0108 -0.0028 -0.0317 0.0019 -0.0000 0.0766 11 F :fxxy -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 0.4384 1.0451 12 F :fyyy -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 -0.1461 1.0451 13 F :fyzz 0.0042 -0.2479 0.0180 -0.7654 -0.5198 -0.0000 0.9205 14 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 -0.0079 0.0172 15 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 0.0026 0.0172 16 F :g500 -0.0013 -0.0010 -0.0119 -0.0033 0.0492 0.0000 0.0214 Orbital 8 9 10 11 1 F :py 0.0088 -0.3220 -0.0000 5.3131 2 F :py -0.0931 0.0781 0.0000 -2.5312 3 F :py 0.3639 1.0139 0.0000 -5.7508 4 F :py 0.0024 0.0076 0.0000 -1.0881 5 F :dyz 0.1436 -0.0213 0.0000 -0.0193 6 F :dyz -0.0486 0.5600 -0.0000 0.2694 7 F :dyz -0.4383 -0.0722 -0.0000 -0.0040 8 F :fxxy 0.0011 -0.0434 0.0074 0.0357 9 F :fyyy 0.0011 -0.0434 -0.0025 0.0357 10 F :fyzz -0.0264 0.0727 0.0000 0.0748 11 F :fxxy -0.1520 -0.1139 0.0210 0.5657 12 F :fyyy -0.1520 -0.1139 -0.0070 0.5657 13 F :fyzz 0.2154 -0.1792 -0.0000 0.5289 14 F :g500 0.0839 0.0964 0.4260 -0.0309 15 F :g500 0.0839 0.0964 -0.1420 -0.0309 16 F :g500 0.1134 -0.2477 0.0000 -0.0327 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0084 -0.0134 0.1467 -0.0059 0.0000 -0.1790 -0.0409 2 F :dxy 0.0524 0.0160 0.0381 -0.1399 -0.0000 3.9001 0.9803 3 F :dxy 0.6629 0.1632 -0.4444 0.0004 -0.0000 0.1054 -0.0041 4 F :fxyz -0.0006 -0.0573 -0.0077 -0.0173 0.0000 -0.1989 0.7867 5 F :fxyz -0.0104 0.6531 0.0564 0.0858 -0.0000 0.0785 -0.3059 6 F :g500 -0.0135 -0.0117 0.0945 -0.0596 -0.2038 -0.4977 -0.1244 7 F :g500 -0.0135 -0.0117 0.0945 -0.0596 0.2038 -0.4977 -0.1244 8 F :g500 -0.0138 -0.0183 0.1090 0.4536 0.0000 -0.4696 -0.1242 Orbital 8 1 F :dxy -3.7844 2 F :dxy 15.3286 3 F :dxy -0.4267 6 F :g500 -1.6349 7 F :g500 -1.6349 8 F :g500 -1.6424 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7084 -0.0037 0.0041 -0.0306 0.0977 -0.0000 -0.0907 2 F :s 0.0052 0.6955 -0.3075 -0.1841 0.1330 -0.0000 -0.4932 3 F :s -0.0001 0.0069 0.0614 0.0879 -1.3835 -0.0000 0.3154 4 F :s -0.0012 0.0108 -0.0118 0.1255 -1.2464 0.0000 0.4634 5 F :s -0.0015 0.0315 -2.0317 1.1640 12.6830 -0.0000 1.6954 6 F :pz -0.0068 0.1640 0.5140 0.6300 0.0811 -0.0000 -0.7571 7 F :pz 0.0041 -0.0014 0.0712 -0.1324 -0.0666 -0.0000 -0.2394 8 F :pz 0.0012 -0.0257 -0.2796 0.6464 0.2326 0.0000 0.6588 9 F :pz 0.0014 -0.0229 1.4644 -1.6882 -3.6923 0.0000 -1.4742 10 F :dxx -0.0005 0.0023 -0.0018 0.0054 -0.0398 -0.0021 0.0172 11 F :dyy -0.0005 0.0023 -0.0018 0.0054 -0.0398 0.0021 0.0172 12 F :dzz -0.0001 0.0002 -0.0046 0.0193 -0.0333 -0.0000 0.0538 13 F :dxx 0.0010 -0.0001 -0.0032 0.0145 -0.0920 -0.0396 0.0489 14 F :dyy 0.0010 -0.0001 -0.0032 0.0145 -0.0920 0.0396 0.0489 15 F :dzz -0.0008 -0.0013 0.0345 -0.0396 -0.1369 -0.0000 -0.1106 16 F :dxx 0.0001 0.0056 0.0743 0.0149 -1.2179 -0.4280 0.0805 17 F :dyy 0.0001 0.0056 0.0743 0.0149 -1.2179 0.4280 0.0805 18 F :dzz 0.0006 -0.0011 -0.0800 0.4103 -0.9726 0.0000 1.5064 19 F :fxxz -0.0001 0.0000 0.0049 -0.0092 -0.0017 0.0000 -0.0251 20 F :fyyz -0.0001 0.0000 0.0049 -0.0092 -0.0017 -0.0000 -0.0251 21 F :fzzz -0.0001 0.0004 0.0025 -0.0046 -0.0004 0.0000 -0.0109 22 F :fxxz 0.0001 0.0010 0.0418 -0.0786 -0.0220 -0.0033 -0.1697 23 F :fyyz 0.0001 0.0010 0.0418 -0.0786 -0.0220 0.0033 -0.1697 24 F :fzzz 0.0000 0.0019 0.0704 -0.1399 -0.0697 -0.0000 -0.3537 25 F :g500 -0.0001 0.0004 0.0005 0.0009 -0.0147 0.0091 0.0035 26 F :g500 -0.0003 0.0008 0.0011 0.0017 -0.0294 -0.0000 0.0070 27 F :g500 -0.0001 0.0006 -0.0005 0.0048 -0.0285 0.0078 0.0143 28 F :g500 -0.0001 0.0004 0.0005 0.0009 -0.0147 -0.0091 0.0035 29 F :g500 -0.0001 0.0006 -0.0005 0.0048 -0.0285 -0.0078 0.0143 30 F :g500 0.0000 0.0001 -0.0034 0.0096 -0.0087 0.0000 0.0266 Orbital 8 9 10 11 12 1 F :s -0.2166 0.0576 0.0214 -0.0000 0.3904 2 F :s -1.2631 0.2705 0.0204 -0.0000 0.8542 3 F :s 2.9352 -0.9904 1.6329 -0.0000 -6.7434 4 F :s -1.5605 -2.0279 -3.3485 0.0000 9.7785 5 F :s -12.7010 -0.6674 -5.0889 -0.0000 9.2610 6 F :pz 0.0937 0.2813 -0.2702 -0.0000 -0.1663 7 F :pz 0.0356 -5.2680 0.0449 0.0000 0.2209 8 F :pz 0.1948 22.2269 -0.0485 -0.0000 -1.7062 9 F :pz 2.8798 0.3358 1.9600 0.0000 -1.5718 10 F :dxx 0.0810 -0.0230 0.0055 0.0643 -0.1668 11 F :dyy 0.0810 -0.0230 0.0055 -0.0643 -0.1668 12 F :dzz 0.0583 -0.0222 -0.0284 -0.0000 -0.1807 13 F :dxx 0.2134 -0.0750 0.0240 0.0086 -0.4952 14 F :dyy 0.2134 -0.0750 0.0240 -0.0086 -0.4952 15 F :dzz 0.2690 -0.0320 0.5341 -0.0000 -0.6152 16 F :dxx 2.1703 -0.5332 0.8220 -0.1750 -2.3402 17 F :dyy 2.1703 -0.5332 0.8220 0.1750 -2.3402 18 F :dzz 1.2343 -3.6554 -1.0652 0.0000 -1.5861 19 F :fxxz 0.0028 -0.0244 0.0592 0.0170 0.0128 20 F :fyyz 0.0028 -0.0244 0.0592 -0.0170 0.0128 21 F :fzzz -0.0025 -0.0340 0.0276 0.0000 0.0159 22 F :fxxz -0.0027 -1.8713 0.2836 -0.2410 0.2015 23 F :fyyz -0.0027 -1.8713 0.2836 0.2410 0.2015 24 F :fzzz 0.1015 -1.9049 0.7891 -0.0000 0.0704 25 F :g500 0.0300 -0.0133 0.0126 0.0416 -0.0636 26 F :g500 0.0600 -0.0266 0.0251 -0.0000 -0.1271 27 F :g500 0.0589 -0.0059 0.0166 0.0346 -0.1381 28 F :g500 0.0300 -0.0133 0.0126 -0.0416 -0.0636 29 F :g500 0.0589 -0.0059 0.0166 -0.0346 -0.1381 30 F :g500 0.0182 -0.0027 -0.0361 0.0000 -0.0604 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7617 -0.3104 -0.5702 -0.2817 0.0000 -0.5422 0.3750 2 F :px -0.0030 0.5706 -1.3477 -1.5623 -0.0000 1.4228 -1.0597 3 F :px 0.0013 -2.6501 5.8132 6.3592 0.0000 -7.4041 4.5257 4 F :px 0.0428 1.8438 -1.2582 -0.2888 -0.0000 1.0438 -0.0965 5 F :dxz 0.0003 0.0018 0.0025 0.0100 0.0000 0.0577 0.1575 6 F :dxz 0.0006 0.0061 0.0510 -0.0945 -0.0000 0.0439 0.0168 7 F :dxz 0.0013 -0.0310 0.7448 -1.3627 -0.0000 -0.3087 -1.3380 8 F :fxxx 0.0003 0.0122 -0.0264 -0.0182 0.0134 0.0712 -0.0201 9 F :fxyy 0.0003 0.0122 -0.0264 -0.0182 -0.0402 0.0712 -0.0201 10 F :fxzz 0.0006 0.0117 -0.0224 -0.0279 0.0000 0.0632 -0.0471 11 F :fxxx 0.0007 0.2710 -0.6223 -0.6648 -0.1556 1.0670 -0.6323 12 F :fxyy 0.0007 0.2710 -0.6223 -0.6648 0.4668 1.0670 -0.6323 13 F :fxzz 0.0012 0.2760 -0.6597 -0.6203 -0.0000 1.1124 -0.2827 14 F :g500 -0.0000 0.0022 -0.0152 0.0263 -0.0012 0.0388 0.1065 15 F :g500 -0.0000 0.0022 -0.0152 0.0263 0.0037 0.0388 0.1065 16 F :g500 0.0002 0.0001 -0.0068 0.0195 -0.0000 0.0263 0.0814 Orbital 8 9 10 11 1 F :px -0.0604 0.0000 1.2403 5.0862 2 F :px -0.6502 -0.0000 -0.4708 -2.3490 3 F :px 2.4108 -0.0000 -1.6251 -5.8250 4 F :px 0.1408 0.0000 -0.3720 -0.8869 5 F :dxz -0.0534 0.0000 -0.1029 0.0317 6 F :dxz 0.0044 -0.0000 2.1968 -0.9995 7 F :dxz -1.3241 -0.0000 0.4875 -0.1685 8 F :fxxx 0.0165 0.0087 0.0287 0.0355 9 F :fxyy 0.0165 -0.0262 0.0287 0.0355 10 F :fxzz -0.0501 0.0000 -0.1009 0.0622 11 F :fxxx -0.3569 0.0036 0.1594 0.5669 12 F :fxyy -0.3569 -0.0108 0.1594 0.5669 13 F :fxzz 0.7028 0.0000 -0.0737 0.6582 14 F :g500 -0.0263 -0.1466 -0.4109 0.1467 15 F :g500 -0.0263 0.4397 -0.4109 0.1467 16 F :g500 -0.0110 0.0000 -0.0761 0.0923 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7617 -0.3104 -0.5702 -0.2817 0.0000 -0.5422 0.3750 2 F :py -0.0030 0.5706 -1.3477 -1.5623 -0.0000 1.4228 -1.0597 3 F :py 0.0013 -2.6501 5.8132 6.3592 0.0000 -7.4041 4.5257 4 F :py 0.0428 1.8438 -1.2582 -0.2888 -0.0000 1.0438 -0.0965 5 F :dyz 0.0003 0.0018 0.0025 0.0100 0.0000 0.0577 0.1575 6 F :dyz 0.0006 0.0061 0.0510 -0.0945 0.0000 0.0439 0.0168 7 F :dyz 0.0013 -0.0310 0.7448 -1.3627 -0.0000 -0.3087 -1.3380 8 F :fxxy 0.0003 0.0122 -0.0264 -0.0182 -0.0402 0.0712 -0.0201 9 F :fyyy 0.0003 0.0122 -0.0264 -0.0182 0.0134 0.0712 -0.0201 10 F :fyzz 0.0006 0.0117 -0.0224 -0.0279 0.0000 0.0632 -0.0471 11 F :fxxy 0.0007 0.2710 -0.6223 -0.6648 0.4668 1.0670 -0.6323 12 F :fyyy 0.0007 0.2710 -0.6223 -0.6648 -0.1556 1.0670 -0.6323 13 F :fyzz 0.0012 0.2760 -0.6597 -0.6203 -0.0000 1.1124 -0.2827 14 F :g500 -0.0000 0.0022 -0.0152 0.0263 0.0037 0.0388 0.1065 15 F :g500 -0.0000 0.0022 -0.0152 0.0263 -0.0012 0.0388 0.1065 16 F :g500 0.0002 0.0001 -0.0068 0.0195 -0.0000 0.0263 0.0814 Orbital 8 9 10 11 1 F :py -0.0604 0.0000 1.2403 5.0862 2 F :py -0.6502 -0.0000 -0.4708 -2.3490 3 F :py 2.4108 -0.0000 -1.6251 -5.8250 4 F :py 0.1408 0.0000 -0.3720 -0.8869 5 F :dyz -0.0534 0.0000 -0.1029 0.0317 6 F :dyz 0.0044 -0.0000 2.1968 -0.9995 7 F :dyz -1.3241 -0.0000 0.4875 -0.1685 8 F :fxxy 0.0165 -0.0262 0.0287 0.0355 9 F :fyyy 0.0165 0.0087 0.0287 0.0355 10 F :fyzz -0.0501 0.0000 -0.1009 0.0622 11 F :fxxy -0.3569 -0.0108 0.1594 0.5669 12 F :fyyy -0.3569 0.0036 0.1594 0.5669 13 F :fyzz 0.7028 0.0000 -0.0737 0.6582 14 F :g500 -0.0263 0.4397 -0.4109 0.1467 15 F :g500 -0.0263 -0.1466 -0.4109 0.1467 16 F :g500 -0.0110 0.0000 -0.0761 0.0923 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0042 0.1286 0.0974 0.0000 -0.0030 -0.2047 0.0127 2 F :dxy 0.0791 0.0172 -0.0075 -0.0000 0.2722 4.0946 -0.1663 3 F :dxy 0.8560 -0.3501 -0.5742 -0.0000 0.1000 0.1388 -0.1502 4 F :fxyz -0.0000 0.0341 -0.0581 0.0000 -0.1758 -0.0152 -0.8256 5 F :fxyz 0.0065 -0.4820 0.7682 -0.0000 -0.1029 0.0132 0.5438 6 F :g500 -0.0181 0.0832 0.0623 -0.2044 -0.1163 -0.5107 0.0489 7 F :g500 -0.0181 0.0832 0.0623 0.2044 -0.1163 -0.5107 0.0489 8 F :g500 -0.0155 0.0693 0.0743 0.0000 0.4459 -0.5654 -0.1281 Orbital 8 1 F :dxy -3.7944 2 F :dxy 15.3405 3 F :dxy -0.4849 6 F :g500 -1.6345 7 F :g500 -1.6345 8 F :g500 -1.6246 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.31 seconds Date and time (Linux) : Wed Jan 22 20:01:34 2020 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -199.3562570561136909 Iter. 1: Coupled cluster CC2 energy : -199.3562198646489776 Iter. 2: Coupled cluster CC2 energy : -199.3603645933114308 Iter. 3: Coupled cluster CC2 energy : -199.3608166265846080 Iter. 4: Coupled cluster CC2 energy : -199.3607335458863759 Iter. 5: Coupled cluster CC2 energy : -199.3607309087093995 Iter. 6: Coupled cluster CC2 energy : -199.3607356854989803 Iter. 7: Coupled cluster CC2 energy : -199.3607356093894794 Iter. 8: Coupled cluster CC2 energy : -199.3607356043193306 CC2 energy converged to within 0.10D-07 is -199.360735604319 Final 2-norm of the CC vector function: 3.79407252D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7363054449 Total MP2 energy: -199.3562570561 Total CC2 energy: -199.3607356043 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8660723289 23.5670268941 2 0.9105006539 24.7759831158 3 0.9498741118 25.8473894071 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.494663275464262 @@ 1 2 -198.450234950451289 @@ 1 3 -198.410861492525385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3837 % Double Excitation Contribution : 3.6163 % ||T1||/||T2|| : 5.1626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.684460 | | 7 7 | 1 1 | 183 | | -0.684460 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.039702 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.039702 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.039400 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.039400 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.040366 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.044803 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.040366 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.044803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196350 Printed all double excitations greater than 0.038033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2526 % Double Excitation Contribution : 4.7474 % ||T1||/||T2|| : 4.4793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.226394 | | 6 6 | 1 1 | 168 | | 0.642070 | | 7 7 | 1 1 | 183 | | 0.642070 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.063011 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.047840 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.049539 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.047840 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.049539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.195195 Printed all double excitations greater than 0.043577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4276 % Double Excitation Contribution : 3.5724 % ||T1||/||T2|| : 5.1954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.913158 | | 2 2 | 1 1 | 82 | | 0.207578 | | 3 3 | 1 1 | 97 | | 0.207578 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.044688 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.044688 | | 1 5 5 1 | 1 1 2 3 | 142 57 | 56083 | 0.039740 | | 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.043983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196395 Printed all double excitations greater than 0.037802 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8220366253 22.3687544450 2 0.8506670933 23.1478291096 3 0.9226910656 25.1077010944 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.538698979043659 @@ 1 2 -198.510068511055209 @@ 1 3 -198.438044538671789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9526 % Double Excitation Contribution (+/-): 0.4718 % / 0.5756 % ||T1||/||T2|| : 9.7197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.203192 | | 2 2 | 1 1 | 82 | | -0.225963 | | 3 3 | 1 1 | 97 | | -0.225963 | | 6 6 | 1 1 | 168 | | 0.640007 | | 7 7 | 1 1 | 183 | | 0.640007 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.025976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7111 % Double Excitation Contribution (+/-): 0.4214 % / 0.8675 % ||T1||/||T2|| : 8.7514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.679875 | | 7 7 | 1 1 | 183 | | 0.679875 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.031683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7747 % Double Excitation Contribution (+/-): 0.4248 % / 0.8005 % ||T1||/||T2|| : 8.9784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.950120 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.027693 | | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.023579 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.023579 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.026261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022139 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3635851361 9.8936548303 2 0.7129140894 19.3993791956 3 0.8888974035 24.1881287704 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.997150468263357 @@ 2 2 -198.647821514910476 @@ 2 3 -198.471838200798885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0260 % Double Excitation Contribution : 2.9740 % ||T1||/||T2|| : 5.7118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.898714 | | 5 6 | 2 1 | 112 | | 0.393515 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.053638 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.057816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6137 % Double Excitation Contribution : 4.3863 % ||T1||/||T2|| : 4.6689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.374161 | | 5 6 | 2 1 | 112 | | 0.892824 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.050460 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.043791 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.048004 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.059435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195565 Printed all double excitations greater than 0.041887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4094 % Double Excitation Contribution : 5.5906 % ||T1||/||T2|| : 4.1094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.958945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.053514 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.056907 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.087407 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.088718 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.047642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194329 Printed all double excitations greater than 0.047289 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3075815648 8.3697201349 2 0.6979064110 18.9909994931 3 0.8688075573 23.6414562470 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.053154039546087 @@ 2 2 -198.662829193288957 @@ 2 3 -198.491928046989415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0615 % Double Excitation Contribution (+/-): 0.2704 % / 0.6680 % ||T1||/||T2|| : 10.2742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.891911 | | 5 6 | 2 1 | 112 | | 0.431233 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.024345 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.027238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4671 % Double Excitation Contribution (+/-): 0.5132 % / 1.0196 % ||T1||/||T2|| : 8.0148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.410294 | | 5 6 | 2 1 | 112 | | 0.882003 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.037193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9559 % Double Excitation Contribution (+/-): 0.7287 % / 1.3154 % ||T1||/||T2|| : 6.9225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.956203 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.041314 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.038590 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.043447 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.044287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028594 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3635851361 9.8936548303 2 0.7129140894 19.3993791956 3 0.8888974035 24.1881287704 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.997150468263328 @@ 3 2 -198.647821514910476 @@ 3 3 -198.471838200798885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0260 % Double Excitation Contribution : 2.9740 % ||T1||/||T2|| : 5.7118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.898714 | | 5 7 | 2 1 | 120 | | 0.393515 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.053638 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.057816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6137 % Double Excitation Contribution : 4.3863 % ||T1||/||T2|| : 4.6689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.374161 | | 5 7 | 2 1 | 120 | | 0.892824 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.043791 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.050460 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.048004 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.059435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195565 Printed all double excitations greater than 0.041887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4094 % Double Excitation Contribution : 5.5906 % ||T1||/||T2|| : 4.1094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.958945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.053514 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.047642 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.056907 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.087407 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.088718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194329 Printed all double excitations greater than 0.047289 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3075815648 8.3697201349 2 0.6979064110 18.9909994931 3 0.8688075573 23.6414562470 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.053154039546087 @@ 3 2 -198.662829193288957 @@ 3 3 -198.491928046989415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0615 % Double Excitation Contribution (+/-): 0.2704 % / 0.6680 % ||T1||/||T2|| : 10.2742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.891911 | | 5 7 | 2 1 | 120 | | 0.431233 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.024345 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.027238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4671 % Double Excitation Contribution (+/-): 0.5132 % / 1.0196 % ||T1||/||T2|| : 8.0148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.410294 | | 5 7 | 2 1 | 120 | | 0.882003 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.037193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9559 % Double Excitation Contribution (+/-): 0.7287 % / 1.3154 % ||T1||/||T2|| : 6.9225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.956203 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.038590 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.041314 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.043447 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.044287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028594 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8660724716 23.5670307797 2 0.8661777062 23.5698943580 3 0.9846732259 26.7943214708 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.494663132672315 @@ 4 2 -198.494557898101164 @@ 4 3 -198.376062378434568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9887 % Double Excitation Contribution : 4.0113 % ||T1||/||T2|| : 4.8918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.682919 | | 7 6 | 1 1 | 71 | | 0.683194 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.040743 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.040729 | | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.040292 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.044720 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.040275 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.044702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1914 % Double Excitation Contribution : 3.8086 % ||T1||/||T2|| : 5.0256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.682333 | | 7 6 | 1 1 | 71 | | 0.682399 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.040022 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.044480 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.040018 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.044476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196154 Printed all double excitations greater than 0.039031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3757 % Double Excitation Contribution : 5.6243 % ||T1||/||T2|| : 4.0963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.679226 | | 3 2 | 1 1 | 25 | | 0.679279 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.063652 | | 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.064465 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.063643 | | 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.064460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194294 Printed all double excitations greater than 0.047431 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8506673266 23.1478354589 2 0.8666960756 23.5839999065 3 0.9777548186 26.6060620329 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.510068277720649 @@ 4 2 -198.494039528717877 @@ 4 3 -198.382980785688147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7111 % Double Excitation Contribution (+/-): 0.4214 % / 0.8675 % ||T1||/||T2|| : 8.7514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.679872 | | 7 6 | 1 1 | 71 | | 0.679875 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005141 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004780 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.006761 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004636 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005141 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.006761 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | -0.004636 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004780 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.004800 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.004800 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.007074 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007469 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.006657 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.007074 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.007469 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.006657 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005442 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005231 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.009400 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004662 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.005254 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.007411 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.010004 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007905 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009301 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005751 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.006700 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.016544 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.007934 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.015891 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008534 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007637 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.015140 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.008499 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007324 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.012650 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.014652 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007895 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006965 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007905 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009301 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005751 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.006700 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.015140 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007324 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.008499 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.012649 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.014652 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007895 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.006965 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.016544 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.007934 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.015891 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008534 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007637 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005442 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005231 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.009400 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.007411 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.010004 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004662 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.005254 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.018694 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.019077 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.019892 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.021472 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | -0.005310 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | 0.006261 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.013098 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008875 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008083 | | 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | 0.006857 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.008412 | | 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | 0.004561 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.013098 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008875 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008083 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.008413 | | 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004561 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.010893 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007563 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006936 | | 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | 0.006857 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (+) 70083 | -0.006479 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.009561 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.004772 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.007499 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (+) 67113 | -0.006479 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.009561 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.004772 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.018694 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.019077 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.019892 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.021471 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | -0.005310 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006261 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007499 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.010893 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.007563 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.004541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5499 % Double Excitation Contribution (+/-): 0.4692 % / 0.9809 % ||T1||/||T2|| : 8.2440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.690865 | | 7 6 | 1 1 | 71 | | 0.690869 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.005263 | | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.005442 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | -0.007058 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005263 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.007058 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | 0.005442 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.005200 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.005200 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.008870 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007965 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.007239 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | 0.008870 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.007965 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | -0.007239 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005578 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005363 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.009647 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.005387 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.007628 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.010293 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.008125 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009559 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005892 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.006860 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.019518 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008210 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.016785 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.009027 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007835 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.016649 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.009289 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007219 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013622 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.015290 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008198 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007063 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | 0.008125 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | -0.009559 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.005892 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.006860 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.016649 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.007219 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.009289 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013622 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.015290 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | 0.008198 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | -0.007063 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.019518 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.008210 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.016785 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.009026 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | -0.007835 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | -0.005578 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | 0.005363 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | -0.009647 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | 0.007628 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | -0.010293 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.005386 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.019831 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.020281 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.020938 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.022533 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | -0.005488 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | 0.006473 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.014036 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.009373 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008402 | | 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | -0.007161 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.010393 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.014036 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.009373 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | -0.008402 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.010393 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.011812 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007836 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006947 | | 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | 0.007161 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (+) 70083 | 0.006771 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | -0.009959 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.004990 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | -0.007792 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (+) 67113 | -0.006771 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.009959 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.004990 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.019831 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.020281 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.020938 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.022533 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005488 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006473 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007792 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.011812 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.007836 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | -0.006947 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.006283 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.006283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.004817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8041 % Double Excitation Contribution (+/-): 0.7871 % / 1.4087 % ||T1||/||T2|| : 6.6738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.680137 | | 3 2 | 1 1 | 25 | | 0.680269 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.030374 | | 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.030196 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.030365 | | 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.030189 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.032683 | | 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.032785 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.032673 | | 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.032777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029637 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6996245343 19.0377520066 2 0.7231559224 19.6780736470 3 0.8260857327 22.4789362627 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.661111069981644 @@ 5 2 -198.637579681961995 @@ 5 3 -198.534649871627181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1896 % Double Excitation Contribution : 3.8104 % ||T1||/||T2|| : 5.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.536807 | | 3 7 | 1 1 | 184 | | -0.536807 | | 5 1 | 1 3 | 57 | | 0.570630 | | 5 1 | 2 3 | 58 | | 0.212545 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046446 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.046446 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.040316 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048791 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.039724 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.039724 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.048791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0250 % Double Excitation Contribution : 3.9750 % ||T1||/||T2|| : 4.9150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.690569 | | 3 7 | 1 1 | 184 | | 0.690569 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.042194 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.042194 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046167 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.046167 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.063486 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.063486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195985 Printed all double excitations greater than 0.039875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0189 % Double Excitation Contribution : 3.9811 % ||T1||/||T2|| : 4.9110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.415658 | | 3 7 | 1 1 | 184 | | 0.415658 | | 5 1 | 1 3 | 57 | | 0.756628 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.045309 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.045309 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.040888 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.060753 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.042022 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.042022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195978 Printed all double excitations greater than 0.039906 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5835936171 15.8803901362 2 0.6904099193 18.7870095769 3 0.7110098054 19.3475609918 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.777141987264315 @@ 5 2 -198.670325685001842 @@ 5 3 -198.649725798920599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4045 % Double Excitation Contribution (+/-): 0.1704 % / 0.4250 % ||T1||/||T2|| : 12.9203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.871983 | | 5 1 | 2 3 | 58 | | 0.467909 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.003308 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007061 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.006968 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.003783 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.003765 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.005636 | | 5 1 1 1 | 1 2 3 2 | 57 29 | (-) 5601 | -0.003191 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.005636 | | 5 1 1 1 | 16 2 3 2 | 72 29 | (-) 5616 | -0.003191 | | 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.003857 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004672 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.009718 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.006103 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.003262 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.003262 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012540 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004438 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.007354 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.006566 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.008172 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004119 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.008172 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004119 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.012718 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.006938 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.005256 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003917 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003917 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.006376 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004077 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.003755 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.011391 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004930 | | 6 1 2 1 | 3 4 1 3 | 87 58 | (+) 11373 | 0.003414 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008311 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.006995 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.006094 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.007786 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003391 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.005209 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003692 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003980 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (+) 11989 | -0.003490 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003657 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003258 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003258 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.006094 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.007786 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003391 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.005209 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003692 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003980 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (+) 12004 | -0.003490 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003657 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.003676 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005482 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.005922 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004608 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003294 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004608 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003294 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007480 | | 3 5 7 5 | 15 2 1 2 | 198 141 | (-) 27918 | -0.003320 | | 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003406 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003345 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.003676 | | 6 6 2 6 | 8 1 1 1 | 92 168 | (-) 33158 | 0.003117 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003860 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (-) 33353 | -0.003199 | | 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.004078 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007658 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.010669 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.005011 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003345 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.003676 | | 5 7 1 7 | 21 1 3 1 | 77 183 | (-) 36113 | 0.003117 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003860 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (-) 36308 | -0.003199 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007658 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.010669 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.005011 | | 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.004078 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.003254 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003297 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.003332 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.003819 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.004798 | | 6 1 1 2 | 3 2 3 1 | 33 47 | (+) 45755 | -0.003278 | | 2 1 5 2 | 15 1 1 1 | 96 46 | (+) 45672 | 0.003910 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005464 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007116 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.003562 | | 2 6 5 5 | 15 4 2 2 | 111 99 | (+) 53425 | 0.003770 | | 1 6 6 5 | 1 3 1 2 | 112 98 | (+) 53280 | -0.003374 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.003254 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003297 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.003332 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.003819 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.004798 | | 7 1 1 3 | 3 2 3 1 | 33 55 | (+) 68239 | -0.003278 | | 3 1 5 3 | 15 1 1 1 | 96 54 | (+) 68156 | 0.003910 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005464 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007116 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.003562 | | 4 7 6 5 | 8 4 1 2 | 119 99 | (+) 74749 | 0.003770 | | 1 7 7 5 | 1 3 1 2 | 120 98 | (+) 74604 | -0.003374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.003087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7597 % Double Excitation Contribution (+/-): 0.5064 % / 0.7339 % ||T1||/||T2|| : 8.9232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.690507 | | 3 7 | 1 1 | 184 | | 0.690507 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 2 2 2 | 54 29 | (-) 5598 | -0.009922 | | 5 1 1 1 | 13 2 3 2 | 69 29 | (-) 5613 | -0.009922 | | 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 5795 | -0.005125 | | 5 1 1 1 | 12 3 3 2 | 68 30 | (-) 5810 | -0.005125 | | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.021143 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.021143 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.021157 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.021157 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.006257 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.006257 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.007124 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.005527 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005209 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.007124 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.005527 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005209 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 16645 | -0.006634 | | 3 2 7 2 | 13 3 1 1 | 196 84 | (-) 16630 | -0.008064 | | 3 2 7 2 | 12 4 1 1 | 195 85 | (-) 16827 | -0.004720 | | 2 3 6 3 | 13 3 1 1 | 181 99 | (+) 19585 | -0.007963 | | 2 3 6 3 | 13 3 1 1 | 181 99 | (-) 19585 | -0.006634 | | 3 3 7 3 | 13 3 1 1 | 196 99 | (-) 19600 | -0.008064 | | 3 3 7 3 | 12 4 1 1 | 195 100 | (-) 19797 | -0.004720 | | 1 5 5 5 | 25 2 1 2 | 139 141 | (-) 27859 | -0.006677 | | 1 5 5 5 | 13 2 2 2 | 154 141 | (-) 27874 | -0.006677 | | 5 6 1 6 | 2 1 3 1 | 58 168 | (+) 33124 | -0.004529 | | 5 6 1 6 | 2 1 3 1 | 58 168 | (-) 33124 | 0.004852 | | 5 6 1 6 | 1 2 1 1 | 1 169 | (-) 33265 | 0.008909 | | 5 6 1 6 | 2 2 1 1 | 2 169 | (-) 33266 | 0.004931 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.011645 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.015120 | | 5 6 1 6 | 16 2 1 1 | 16 169 | (-) 33280 | 0.007658 | | 6 6 2 6 | 1 1 1 1 | 85 168 | (+) 33151 | -0.007197 | | 6 6 2 6 | 1 1 1 1 | 85 168 | (-) 33151 | 0.008563 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.007183 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.007630 | | 6 6 2 6 | 5 1 1 1 | 89 168 | (+) 33155 | -0.004683 | | 6 6 2 6 | 5 1 1 1 | 89 168 | (-) 33155 | 0.005701 | | 7 6 3 6 | 15 1 1 1 | 114 168 | (-) 33180 | 0.007504 | | 7 6 3 6 | 12 2 1 1 | 111 169 | (+) 33375 | 0.006931 | | 7 6 3 6 | 12 2 1 1 | 111 169 | (-) 33375 | 0.009495 | | 7 6 3 6 | 11 3 1 1 | 110 170 | (-) 33572 | -0.010416 | | 1 6 5 6 | 15 1 1 1 | 129 168 | (-) 33195 | 0.006306 | | 1 6 5 6 | 12 2 1 1 | 126 169 | (-) 33390 | 0.008436 | | 1 6 5 6 | 11 3 1 1 | 125 170 | (-) 33587 | -0.008971 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006257 | | 2 6 6 6 | 4 1 1 1 | 172 168 | (-) 33238 | 0.004868 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.017668 | | 5 7 1 7 | 15 1 2 1 | 43 183 | (+) 36079 | -0.004529 | | 5 7 1 7 | 15 1 2 1 | 43 183 | (-) 36079 | 0.004852 | | 5 7 1 7 | 14 1 3 1 | 70 183 | (+) 36106 | -0.007197 | | 5 7 1 7 | 14 1 3 1 | 70 183 | (-) 36106 | 0.008563 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.007183 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.007630 | | 5 7 1 7 | 18 1 3 1 | 74 183 | (+) 36110 | -0.004683 | | 5 7 1 7 | 18 1 3 1 | 74 183 | (-) 36110 | 0.005701 | | 5 7 1 7 | 1 2 1 1 | 1 184 | (-) 36235 | 0.008909 | | 5 7 1 7 | 2 2 1 1 | 2 184 | (-) 36236 | 0.004931 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (+) 36133 | 0.022249 | | 6 7 2 7 | 15 1 1 1 | 99 183 | (+) 36135 | -0.006401 | | 6 7 2 7 | 15 1 1 1 | 99 183 | (-) 36135 | 0.006306 | | 6 7 2 7 | 12 2 1 1 | 96 184 | (+) 36330 | 0.007346 | | 6 7 2 7 | 12 2 1 1 | 96 184 | (-) 36330 | 0.008436 | | 6 7 2 7 | 11 3 1 1 | 95 185 | (-) 36527 | -0.008971 | | 7 7 3 7 | 15 1 1 1 | 114 183 | (-) 36150 | 0.007504 | | 7 7 3 7 | 12 2 1 1 | 111 184 | (+) 36345 | 0.006931 | | 7 7 3 7 | 12 2 1 1 | 111 184 | (-) 36345 | 0.009495 | | 7 7 3 7 | 11 3 1 1 | 110 185 | (-) 36542 | -0.010416 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006257 | | 1 7 5 7 | 16 1 2 1 | 157 183 | (-) 36193 | 0.004868 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.015120 | | 3 7 7 7 | 1 1 1 1 | 184 183 | (-) 36220 | 0.007658 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.017668 | | 6 1 1 2 | 1 1 2 1 | 16 46 | (+) 45592 | 0.006602 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.018786 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.021722 | | 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | 0.005555 | | 6 6 1 5 | 2 2 3 2 | 32 97 | (-) 53054 | -0.004897 | | 5 6 2 5 | 1 2 1 2 | 46 97 | (+) 53068 | 0.007506 | | 1 6 6 5 | 2 2 1 2 | 113 97 | (+) 53135 | 0.004721 | | 1 6 6 5 | 3 2 1 2 | 114 97 | (-) 53136 | 0.004458 | | 4 6 7 5 | 1 2 1 2 | 139 97 | (-) 53161 | -0.004458 | | 7 1 1 3 | 1 1 2 1 | 16 54 | (+) 68076 | 0.006602 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.018786 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.021722 | | 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | 0.005555 | | 7 7 1 5 | 2 2 3 2 | 32 97 | (-) 74370 | -0.004897 | | 5 7 3 5 | 1 2 1 2 | 54 97 | (+) 74392 | 0.007506 | | 3 7 5 5 | 15 2 2 2 | 111 97 | (-) 74449 | -0.004458 | | 1 7 7 5 | 2 2 1 2 | 121 97 | (+) 74459 | 0.004721 | | 1 7 7 5 | 3 2 1 2 | 122 97 | (-) 74460 | -0.004458 | | 7 2 2 3 | 1 1 1 1 | 25 40 | (+) 85563 | 0.007963 | | 6 7 3 6 | 1 1 1 1 | 40 71 | (+) 88678 | -0.022249 | | 6 7 3 6 | 2 1 1 1 | 41 71 | (+) 88679 | -0.007346 | | 6 7 3 6 | 1 3 1 1 | 40 73 | (+) 88878 | 0.006401 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.011645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.004455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6166 % Double Excitation Contribution (+/-): 0.4698 % / 0.9136 % ||T1||/||T2|| : 8.4431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.697952 | | 3 7 | 1 1 | 184 | | 0.697952 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.025833 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.025833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023524 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6175275974 16.8037807144 2 0.6266981036 17.0533228819 3 0.8018373319 21.8191037113 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.743208006871299 @@ 6 2 -198.734037500677488 @@ 6 3 -198.558898272452666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8298 % Double Excitation Contribution : 4.1702 % ||T1||/||T2|| : 4.7937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.787516 | | 5 2 | 1 1 | 46 | | -0.498118 | | 5 2 | 2 1 | 47 | | -0.265949 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.050111 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.049799 | | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.046663 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.054452 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.043229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8068 % Double Excitation Contribution : 4.1932 % ||T1||/||T2|| : 4.7800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.589697 | | 5 2 | 1 1 | 46 | | 0.723900 | | 5 2 | 2 1 | 47 | | 0.274780 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.041696 | | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.060079 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.053379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8757 % Double Excitation Contribution : 4.1243 % ||T1||/||T2|| : 4.8215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.960208 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.062893 | | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.055945 | | 5 5 1 6 | 23 15 1 1 | 23 125 | 24575 | 0.043230 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.054325 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.046129 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.047647 | | 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | 0.041750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040617 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5764347322 15.6855869688 2 0.6085865664 16.5604828829 3 0.7983287809 21.7236311816 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.784300872157843 @@ 6 2 -198.752149037934032 @@ 6 3 -198.562406823467484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8232 % Double Excitation Contribution (+/-): 0.3027 % / 0.8741 % ||T1||/||T2|| : 9.1639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.892011 | | 5 2 | 2 1 | 47 | | 0.414651 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.035142 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.031393 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.023065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5619 % Double Excitation Contribution (+/-): 0.5023 % / 0.9358 % ||T1||/||T2|| : 8.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.974485 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.031282 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.028733 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.028434 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.029615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5201 % Double Excitation Contribution (+/-): 0.4985 % / 0.9813 % ||T1||/||T2|| : 8.1593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.973016 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.031359 | | 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.027925 | | 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.029360 | | 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.028318 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.026030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024330 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.121 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6175275974 16.8037807144 2 0.6266981036 17.0533228819 3 0.8018373319 21.8191037113 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.743208006871271 @@ 7 2 -198.734037500677459 @@ 7 3 -198.558898272452666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8298 % Double Excitation Contribution : 4.1702 % ||T1||/||T2|| : 4.7937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.787516 | | 5 3 | 1 1 | 54 | | -0.498118 | | 5 3 | 2 1 | 55 | | -0.265949 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.050111 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.049799 | | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.046663 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.054452 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.043229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8068 % Double Excitation Contribution : 4.1932 % ||T1||/||T2|| : 4.7800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.589697 | | 5 3 | 1 1 | 54 | | 0.723900 | | 5 3 | 2 1 | 55 | | 0.274780 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.041696 | | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.060079 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.053379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8757 % Double Excitation Contribution : 4.1243 % ||T1||/||T2|| : 4.8215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.960208 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.062893 | | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.055945 | | 5 5 1 7 | 15 18 2 1 | 43 136 | 26773 | 0.043230 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.046129 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.054325 | | 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | 0.041750 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.047647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040617 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.121 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5764347322 15.6855869688 2 0.6085865664 16.5604828829 3 0.7983287809 21.7236311816 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.784300872157843 @@ 7 2 -198.752149037934032 @@ 7 3 -198.562406823467484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8232 % Double Excitation Contribution (+/-): 0.3027 % / 0.8741 % ||T1||/||T2|| : 9.1639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.892011 | | 5 3 | 2 1 | 55 | | 0.414651 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.035142 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.031393 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.023065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5619 % Double Excitation Contribution (+/-): 0.5023 % / 0.9358 % ||T1||/||T2|| : 8.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.974485 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.031282 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.028733 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.029615 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.028434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5201 % Double Excitation Contribution (+/-): 0.4985 % / 0.9813 % ||T1||/||T2|| : 8.1593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.973016 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.031359 | | 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.027925 | | 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.028318 | | 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.029360 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.026030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024330 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7231561170 19.6780789440 2 0.7256054630 19.7447290380 3 1.1277998790 30.6889958191 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.637579487299149 @@ 8 2 -198.635130141338976 @@ 8 3 -198.232935725329980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0250 % Double Excitation Contribution : 3.9750 % ||T1||/||T2|| : 4.9150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690570 | | 3 6 | 1 1 | 71 | | 0.690568 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.042195 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.042195 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.046169 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.046169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195985 Printed all double excitations greater than 0.039875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1582 % Double Excitation Contribution : 3.8418 % ||T1||/||T2|| : 5.0030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690856 | | 3 6 | 1 1 | 71 | | -0.690822 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.042218 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.042220 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.046188 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.046190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196121 Printed all double excitations greater than 0.039201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3832 % Double Excitation Contribution : 5.6168 % ||T1||/||T2|| : 4.0993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.685139 | | 7 2 | 1 1 | 25 | | 0.685105 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.063841 | | 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.063843 | | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.062221 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.062225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194302 Printed all double excitations greater than 0.047399 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7110108849 19.3475903666 2 0.7261076641 19.7583946264 3 1.1207166076 30.4962501989 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.649724719413598 @@ 8 2 -198.634627940191450 @@ 8 3 -198.240018996756731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6166 % Double Excitation Contribution (+/-): 0.4698 % / 0.9136 % ||T1||/||T2|| : 8.4432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.697932 | | 3 6 | 1 1 | 71 | | 0.697972 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.010141 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.010140 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.005108 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.005108 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.020938 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.005220 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.004737 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005219 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.004736 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.020937 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006543 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006542 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.006781 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.007432 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.006781 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.007432 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.022997 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.022995 | | 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | -0.004730 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | -0.006349 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.007915 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.009558 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.009559 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.007914 | | 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | -0.004729 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.007890 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007889 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.012382 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.010075 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.014956 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007641 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.006158 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.007355 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.007870 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.008309 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008049 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009555 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.009556 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007870 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.008308 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.010075 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | -0.006158 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.007356 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.012381 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008531 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008531 | | 6 4 1 2 | 1 1 2 1 | 16 46 | (+) 26386 | 0.006928 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.020430 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.021435 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005550 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005242 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004837 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.007191 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | 0.004791 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.004812 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.004762 | | 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | 0.004832 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.006542 | | 7 1 1 2 | 1 9 2 1 | 16 54 | (+) 48870 | 0.006928 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.020429 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.021433 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | 0.005550 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005243 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.007192 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.004792 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.004837 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.004762 | | 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | 0.004832 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.004813 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | 0.006348 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.005646 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.007493 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.005224 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.006851 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.009464 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.007422 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007781 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | -0.004832 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.005746 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.016925 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.007312 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.014975 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.008049 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.007592 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.014957 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.015232 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.007641 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.006558 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008958 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.014235 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007048 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007421 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007781 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.004831 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005746 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.015231 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006558 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008957 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.014234 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007047 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.016925 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.007311 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.014974 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007592 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005646 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.007492 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.006850 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.009464 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.005223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.004705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5163 % Double Excitation Contribution (+/-): 0.4988 % / 0.9848 % ||T1||/||T2|| : 8.1487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.699289 | | 3 6 | 1 1 | 71 | | -0.699271 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.010277 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.010277 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.005181 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.005181 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.021375 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.005748 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005311 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005749 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.005312 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.021376 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006615 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006615 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | -0.007316 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.008013 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.007316 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.008013 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.023384 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.023385 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.006647 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.008077 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.009789 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.009788 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.008077 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007999 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.008000 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.014734 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.011656 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.015823 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.008170 | | 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.005105 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.007000 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.007049 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.008430 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.008523 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008201 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009738 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009738 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.008431 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.008524 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.011655 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.007000 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.007049 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.014734 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008707 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008707 | | 6 4 1 2 | 1 1 2 1 | 16 46 | (+) 26386 | -0.007023 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.020844 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.021813 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.005610 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005320 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.007297 | | 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | 0.004887 | | 7 1 1 2 | 1 9 2 1 | 16 54 | (+) 48870 | 0.007023 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.020844 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.021814 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | 0.005610 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005320 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.007297 | | 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004887 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | 0.006647 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.005702 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.007579 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.005278 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.006951 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.009594 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.007516 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007882 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | 0.004880 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.005801 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.017328 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.007400 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.017523 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.008201 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.007742 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.015822 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.015868 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.008170 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.006310 | | 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.005104 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.009096 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.014445 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007095 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007516 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007882 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.004880 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005801 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.015869 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006310 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009096 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.014445 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007095 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.017329 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.007400 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.017524 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007742 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005702 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.007580 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.006951 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.009594 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.005278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.004872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8522 % Double Excitation Contribution (+/-): 0.7563 % / 1.3915 % ||T1||/||T2|| : 6.7498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.696405 | | 7 2 | 1 1 | 25 | | 0.696323 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.029609 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.032363 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.029612 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.032367 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.029500 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.031628 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.029505 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.031633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197841 Printed all double excitations greater than 0.029311 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.3607356043193306 Iter. 1: Coupled cluster CCSD energy : -199.3517398350732037 Iter. 2: Coupled cluster CCSD energy : -199.3583222866797087 Iter. 3: Coupled cluster CCSD energy : -199.3592152813680514 Iter. 4: Coupled cluster CCSD energy : -199.3592261673831558 Iter. 5: Coupled cluster CCSD energy : -199.3592479906977815 Iter. 6: Coupled cluster CCSD energy : -199.3592414147144893 Iter. 7: Coupled cluster CCSD energy : -199.3592401752691785 Iter. 8: Coupled cluster CCSD energy : -199.3592399100681405 Iter. 9: Coupled cluster CCSD energy : -199.3592398074399057 Iter. 10: Coupled cluster CCSD energy : -199.3592397961391498 Iter. 11: Coupled cluster CCSD energy : -199.3592397842535036 Iter. 12: Coupled cluster CCSD energy : -199.3592397833079417 CCSD energy converged to within 0.10D-07 is -199.359239783308 Final 2-norm of the CC vector function: 4.35733847D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7363054449 Total RSTAR energy: -199.3607356043 Total CCSD energy: -199.3592397833 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8709812750 23.7006061128 2 0.9143086831 24.8796048628 3 0.9331507673 25.3923240537 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.488258508341602 @@ 1 2 -198.444931100190274 @@ 1 3 -198.426089016050071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8672 % Double Excitation Contribution : 6.1328 % ||T1||/||T2|| : 3.9122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.669321 | | 7 7 | 1 1 | 183 | | -0.669321 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.074087 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.083870 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.074087 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.083870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.193770 Printed all double excitations greater than 0.049529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3159 % Double Excitation Contribution : 22.6841 % ||T1||/||T2|| : 1.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.303516 | | 6 6 | 1 1 | 168 | | 0.554469 | | 7 7 | 1 1 | 183 | | 0.554469 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.205917 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.200470 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.205917 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.200470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.175859 Printed all double excitations greater than 0.095256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6866 % Double Excitation Contribution : 90.3134 % ||T1||/||T2|| : 0.3275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.146242 | | 3 3 | 1 1 | 97 | | 0.146242 | | 6 6 | 1 1 | 168 | | 0.163713 | | 7 7 | 1 1 | 183 | | -0.163713 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.462138 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.418294 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.462138 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.418294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.062246 Printed all double excitations greater than 0.190067 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8251323124 22.4529923772 2 0.8568905275 23.3171773703 3 0.9246850010 25.1619588348 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.534107470893531 @@ 1 2 -198.502349255786612 @@ 1 3 -198.434554782330110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0756 % Double Excitation Contribution (+/-): 0.3918 % / 0.5326 % ||T1||/||T2|| : 10.3526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.218346 | | 2 2 | 1 1 | 82 | | -0.255605 | | 3 3 | 1 1 | 97 | | -0.255605 | | 6 6 | 1 1 | 168 | | 0.625393 | | 7 7 | 1 1 | 183 | | 0.625393 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.023443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8948 % Double Excitation Contribution (+/-): 0.2935 % / 0.8117 % ||T1||/||T2|| : 9.4595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.205492 | | 3 3 | 1 1 | 97 | | -0.205492 | | 6 6 | 1 1 | 168 | | -0.669742 | | 7 7 | 1 1 | 183 | | 0.669742 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.029959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8610 % Double Excitation Contribution (+/-): 0.3097 % / 0.8293 % ||T1||/||T2|| : 9.3163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.947987 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.023928 | | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.021706 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.021706 | | 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.022709 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.026300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021345 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3632782907 9.8853051444 2 0.7227359682 19.6666461130 3 0.8997707225 24.4840068306 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.995961492569393 @@ 2 2 -198.636503815110075 @@ 2 3 -198.459469060814683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4940 % Double Excitation Contribution : 3.5060 % ||T1||/||T2|| : 5.2462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.891091 | | 5 6 | 2 1 | 112 | | 0.403594 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.038152 | | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.066534 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.062805 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.037523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196463 Printed all double excitations greater than 0.037448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7256 % Double Excitation Contribution : 4.2744 % ||T1||/||T2|| : 4.7324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.389166 | | 5 6 | 2 1 | 112 | | 0.882790 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.056242 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.044050 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.044615 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.062858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.041349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1095 % Double Excitation Contribution : 5.8905 % ||T1||/||T2|| : 3.9971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.952132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.050252 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.105071 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.098241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194020 Printed all double excitations greater than 0.048541 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3051998872 8.3049113923 2 0.7061683579 19.2158185030 3 0.8780615959 23.8932714468 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.054039896075722 @@ 2 2 -198.653071425435797 @@ 2 3 -198.481178187380607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9727 % Double Excitation Contribution (+/-): 0.2200 % / 0.8072 % ||T1||/||T2|| : 9.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.885980 | | 5 6 | 2 1 | 112 | | 0.441780 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.022407 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.027495 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.029285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6303 % Double Excitation Contribution (+/-): 0.3692 % / 1.0005 % ||T1||/||T2|| : 8.4859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.423652 | | 5 6 | 2 1 | 112 | | 0.868909 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.031427 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.026735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0141 % Double Excitation Contribution (+/-): 0.5673 % / 1.4186 % ||T1||/||T2|| : 7.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.944535 | | 1 2 | 2 1 | 47 | | -0.199576 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.036476 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.037273 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.053292 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.050096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198004 Printed all double excitations greater than 0.028184 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3632782907 9.8853051444 2 0.7227359682 19.6666461130 3 0.8997707225 24.4840068306 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.995961492569393 @@ 3 2 -198.636503815110103 @@ 3 3 -198.459469060814683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4940 % Double Excitation Contribution : 3.5060 % ||T1||/||T2|| : 5.2462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.891091 | | 5 7 | 2 1 | 120 | | 0.403594 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.038152 | | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.066534 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.062805 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.037523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196463 Printed all double excitations greater than 0.037448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7256 % Double Excitation Contribution : 4.2744 % ||T1||/||T2|| : 4.7324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.389166 | | 5 7 | 2 1 | 120 | | 0.882790 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.044050 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.056242 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.044615 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.062858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.041349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1095 % Double Excitation Contribution : 5.8905 % ||T1||/||T2|| : 3.9971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.952132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.050252 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.105071 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.098241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194020 Printed all double excitations greater than 0.048541 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3051998872 8.3049113923 2 0.7061683579 19.2158185030 3 0.8780615959 23.8932714468 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.054039896075750 @@ 3 2 -198.653071425435797 @@ 3 3 -198.481178187380635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9727 % Double Excitation Contribution (+/-): 0.2200 % / 0.8072 % ||T1||/||T2|| : 9.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.885980 | | 5 7 | 2 1 | 120 | | 0.441780 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.027495 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.029285 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.022407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6303 % Double Excitation Contribution (+/-): 0.3692 % / 1.0005 % ||T1||/||T2|| : 8.4859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.423652 | | 5 7 | 2 1 | 120 | | 0.868909 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.031427 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.026735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0141 % Double Excitation Contribution (+/-): 0.5673 % / 1.4186 % ||T1||/||T2|| : 7.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.944535 | | 1 3 | 2 1 | 55 | | -0.199576 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.037273 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.036476 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.053292 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.050096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198004 Printed all double excitations greater than 0.028184 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8709812346 23.7006050155 2 0.8741781646 23.7875979053 3 0.9331514036 25.3923413696 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.488258548665954 @@ 4 2 -198.485061618691049 @@ 4 3 -198.426088379700531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3569 % Double Excitation Contribution : 7.6431 % ||T1||/||T2|| : 3.4762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.663915 | | 7 6 | 1 1 | 71 | | 0.663915 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.146976 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | 0.083193 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | 0.083193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.192205 Printed all double excitations greater than 0.055292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4616 % Double Excitation Contribution : 3.5384 % ||T1||/||T2|| : 5.2212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.674962 | | 7 6 | 1 1 | 71 | | 0.674962 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.038186 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.041403 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.038186 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.041403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.196430 Printed all double excitations greater than 0.037621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5220 % Double Excitation Contribution : 93.4780 % ||T1||/||T2|| : 0.2641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.119996 | | 3 2 | 1 1 | 25 | | -0.119996 | | 6 7 | 1 1 | 86 | | 0.134338 | | 7 6 | 1 1 | 71 | | 0.134338 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.758421 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.343235 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.343235 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.261793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.051077 Printed all double excitations greater than 0.193368 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8568910980 23.3171928939 2 0.8693344295 23.6557931680 3 0.9097318161 24.7550619759 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.502348685304838 @@ 4 2 -198.489905353811025 @@ 4 3 -198.449507967207609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8948 % Double Excitation Contribution (+/-): 0.2934 % / 0.8118 % ||T1||/||T2|| : 9.4593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.205490 | | 3 2 | 1 1 | 25 | | -0.205490 | | 6 7 | 1 1 | 86 | | 0.669743 | | 7 6 | 1 1 | 71 | | 0.669743 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005309 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004732 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.004260 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004361 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005309 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004260 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | -0.004361 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004732 | | 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.005188 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.004934 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.004934 | | 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.005188 | | 4 1 1 1 | 2 22 2 2 | 10 49 | (-) 26126 | 0.004265 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.005546 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004448 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.005546 | | 7 1 6 1 | 10 24 1 3 | 80 78 | (-) 29096 | 0.004265 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004448 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005747 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005179 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.010890 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.005667 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.006730 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.010149 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.006546 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.008239 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.004713 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.006214 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.016236 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008212 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.004801 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.015462 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.007119 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007991 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.013727 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.006689 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.006953 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.010221 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.013466 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006402 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006693 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.006546 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.008239 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.004713 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.006214 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.013727 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.006953 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.006689 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.010221 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.013466 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.006402 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.006693 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.016236 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008212 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.004801 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.015462 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.007119 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007991 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005747 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005179 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.010890 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.006730 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.010149 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.005667 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.015941 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.018331 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.016321 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.020263 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | -0.004550 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | 0.006302 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.010351 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.007311 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007610 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006125 | | 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | 0.004209 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.010351 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.007311 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007610 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006125 | | 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004209 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.007323 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.005685 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005611 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.007787 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.004296 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.005742 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.007787 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.004296 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.015941 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.018331 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.016321 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.020263 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | -0.004550 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006302 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.005742 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.007323 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.005685 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.005611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.004205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9039 % Double Excitation Contribution (+/-): 0.3212 % / 3.7750 % ||T1||/||T2|| : 4.8387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.675660 | | 7 6 | 1 1 | 71 | | 0.675660 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.130272 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.067735 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.067735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.1449 % Double Excitation Contribution (+/-): 0.4133 % / 59.4418 % ||T1||/||T2|| : 0.8190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.190318 | | 3 2 | 1 1 | 25 | | -0.190318 | | 6 7 | 1 1 | 86 | | -0.404732 | | 7 6 | 1 1 | 71 | | 0.404732 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.616328 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.274433 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.274433 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.178899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.126720 Printed all double excitations greater than 0.154732 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7062475124 19.2179724067 2 0.7310718769 19.8934777277 3 0.8343861856 22.7048030768 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.652992270927143 @@ 5 2 -198.628167906397664 @@ 5 3 -198.524853597674024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1583 % Double Excitation Contribution : 3.8417 % ||T1||/||T2|| : 5.0030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.511662 | | 3 7 | 1 1 | 184 | | -0.511662 | | 5 1 | 1 3 | 57 | | 0.608470 | | 5 1 | 2 3 | 58 | | 0.223438 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.041711 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.041070 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.041070 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.047419 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.041538 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.041538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196121 Printed all double excitations greater than 0.039200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1967 % Double Excitation Contribution : 3.8033 % ||T1||/||T2|| : 5.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.690256 | | 3 7 | 1 1 | 184 | | 0.690256 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.041619 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.041619 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.044219 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.044219 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.057834 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.039284 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.057834 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.039284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8432 % Double Excitation Contribution : 4.1568 % ||T1||/||T2|| : 4.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.451483 | | 3 7 | 1 1 | 184 | | 0.451483 | | 5 1 | 1 3 | 57 | | 0.713058 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.043966 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.043966 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.049739 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.063160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.195799 Printed all double excitations greater than 0.040776 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5742207465 15.6253413548 2 0.6952004865 18.9173675399 3 0.7177807938 19.5318089588 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.785019036789890 @@ 5 2 -198.664039296851143 @@ 5 3 -198.641458989501530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3148 % Double Excitation Contribution (+/-): 0.1489 % / 0.5363 % ||T1||/||T2|| : 12.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.866275 | | 5 1 | 2 3 | 58 | | 0.476307 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.005339 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007633 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.008352 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.003668 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.003629 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.005678 | | 5 1 1 1 | 1 2 3 2 | 57 29 | (-) 5601 | -0.003381 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.005678 | | 5 1 1 1 | 16 2 3 2 | 72 29 | (-) 5616 | -0.003381 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004423 | | 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.004777 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.006026 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004206 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.009611 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005335 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004639 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004639 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.011251 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004284 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.007356 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.005747 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.008040 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004238 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.008040 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004238 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.014421 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.008603 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.006865 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.005045 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.004032 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.004032 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.007659 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.005571 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004467 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.009476 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004108 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007940 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.007876 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.006086 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.008061 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003438 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.005673 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003616 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004193 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (+) 11989 | -0.003374 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003757 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003380 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003380 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.006086 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.008061 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003438 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.005673 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003616 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004193 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (+) 12004 | -0.003374 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003757 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.003322 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005155 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.008331 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004220 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003564 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004220 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003564 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007669 | | 3 5 7 5 | 15 2 1 2 | 198 141 | (-) 27918 | -0.004233 | | 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003482 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003539 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.003512 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003579 | | 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.003429 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007692 | | 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | 0.004268 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.011653 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.006489 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003539 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.003512 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003579 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007692 | | 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | 0.004268 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.011653 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.006489 | | 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.003429 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006286 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003507 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.005500 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.006776 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003375 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.004439 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | -0.005058 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.003915 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.005451 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004723 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007276 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004158 | | 1 6 6 5 | 1 3 1 2 | 112 98 | (+) 53280 | -0.004252 | | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.004013 | | 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | 0.003313 | | 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003313 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006286 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003507 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.005500 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.006776 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003375 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.004439 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | -0.005058 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.003915 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.005451 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004723 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007276 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004158 | | 1 7 7 5 | 1 3 1 2 | 120 98 | (+) 74604 | -0.004252 | | 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003313 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.004013 | | 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | -0.003313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.003311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8875 % Double Excitation Contribution (+/-): 0.3919 % / 0.7206 % ||T1||/||T2|| : 9.4281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.688849 | | 3 7 | 1 1 | 184 | | 0.688849 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.021584 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.021584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7683 % Double Excitation Contribution (+/-): 0.3423 % / 0.8893 % ||T1||/||T2|| : 8.9549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.697254 | | 3 7 | 1 1 | 184 | | 0.697254 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.022409 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.022409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022196 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6141607351 16.7121637297 2 0.6302544030 17.1500947095 3 0.8105457053 22.0560706063 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.745079048201347 @@ 6 2 -198.728985380328083 @@ 6 3 -198.548694078020418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4062 % Double Excitation Contribution : 6.5938 % ||T1||/||T2|| : 3.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.199186 | | 5 2 | 1 1 | 46 | | -0.849092 | | 5 2 | 2 1 | 47 | | -0.403900 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 7 2 2 | 41 22 | 4199 | 0.054941 | | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.096447 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.120107 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.063776 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.063002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193294 Printed all double excitations greater than 0.051357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8215 % Double Excitation Contribution : 4.1785 % ||T1||/||T2|| : 4.7887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.940092 | | 5 2 | 1 1 | 46 | | 0.227718 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.060646 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.054758 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.042679 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.044272 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.053797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195777 Printed all double excitations greater than 0.040883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0339 % Double Excitation Contribution : 3.9661 % ||T1||/||T2|| : 4.9208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.957559 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.058938 | | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.053522 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.054424 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.042663 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.044983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195994 Printed all double excitations greater than 0.039830 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5719153687 15.5626088342 2 0.6160351190 16.7631683100 3 0.8053561597 21.9148558883 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.787324414575863 @@ 6 2 -198.743204664305438 @@ 6 3 -198.553883623578656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5327 % Double Excitation Contribution (+/-): 0.2294 % / 1.2379 % ||T1||/||T2|| : 8.1947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.884511 | | 5 2 | 2 1 | 47 | | 0.427257 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.043664 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.043725 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.028638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7258 % Double Excitation Contribution (+/-): 0.3682 % / 0.9060 % ||T1||/||T2|| : 8.8023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.974441 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.030252 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.028995 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.025616 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.024940 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.024362 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.023821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6607 % Double Excitation Contribution (+/-): 0.3638 % / 0.9755 % ||T1||/||T2|| : 8.5830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.969539 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.029448 | | 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.026952 | | 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.025813 | | 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.023620 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.025662 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | -0.024367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023145 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6141607351 16.7121637297 2 0.6302544030 17.1500947095 3 0.8105457053 22.0560706063 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.745079048201347 @@ 7 2 -198.728985380328112 @@ 7 3 -198.548694078020446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4062 % Double Excitation Contribution : 6.5938 % ||T1||/||T2|| : 3.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.199186 | | 5 3 | 1 1 | 54 | | -0.849092 | | 5 3 | 2 1 | 55 | | -0.403900 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 7 2 2 | 49 22 | 4207 | 0.054941 | | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.096447 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.120107 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.063776 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.063002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193294 Printed all double excitations greater than 0.051357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8215 % Double Excitation Contribution : 4.1785 % ||T1||/||T2|| : 4.7887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.940092 | | 5 3 | 1 1 | 54 | | 0.227718 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.060646 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.054758 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.042679 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.044272 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.053797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195777 Printed all double excitations greater than 0.040883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0339 % Double Excitation Contribution : 3.9661 % ||T1||/||T2|| : 4.9208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.957559 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.058938 | | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.053522 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.042663 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.054424 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.044983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195994 Printed all double excitations greater than 0.039830 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5719153687 15.5626088342 2 0.6160351190 16.7631683100 3 0.8053561597 21.9148558883 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.787324414575863 @@ 7 2 -198.743204664305466 @@ 7 3 -198.553883623578685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5327 % Double Excitation Contribution (+/-): 0.2294 % / 1.2379 % ||T1||/||T2|| : 8.1947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.884511 | | 5 3 | 2 1 | 55 | | 0.427257 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.043664 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.043725 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.028638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7258 % Double Excitation Contribution (+/-): 0.3682 % / 0.9060 % ||T1||/||T2|| : 8.8023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.974441 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.030252 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.028995 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.024940 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.025616 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.024362 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.023821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6607 % Double Excitation Contribution (+/-): 0.3638 % / 0.9755 % ||T1||/||T2|| : 8.5830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.969539 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.029448 | | 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.026952 | | 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.023620 | | 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.025813 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.025662 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | -0.024367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023145 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7310721722 19.8934857624 2 0.7335032172 19.9596378624 3 1.0560315589 28.7360804879 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.628167611129527 @@ 8 2 -198.625736566111897 @@ 8 3 -198.303208224378665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1966 % Double Excitation Contribution : 3.8034 % ||T1||/||T2|| : 5.0291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690256 | | 3 6 | 1 1 | 71 | | 0.690256 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.041619 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.041619 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.044219 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.044219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2848 % Double Excitation Contribution : 3.7152 % ||T1||/||T2|| : 5.0909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690375 | | 3 6 | 1 1 | 71 | | -0.690375 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.041819 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.041819 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.044208 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.044208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196250 Printed all double excitations greater than 0.038549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8628 % Double Excitation Contribution : 98.1372 % ||T1||/||T2|| : 0.1378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | -0.093216 | | 7 2 | 1 1 | 25 | | 0.093216 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.582582 | | 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | 0.262033 | | 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | 0.263612 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.582582 | | 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | -0.263612 | | 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | -0.262033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.027297 Printed all double excitations greater than 0.198128 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7177811090 19.5318175360 2 0.7338973788 19.9703635442 3 1.0594075537 28.8279459799 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.641458674293773 @@ 8 2 -198.625342404543346 @@ 8 3 -198.299832229561929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7683 % Double Excitation Contribution (+/-): 0.3423 % / 0.8894 % ||T1||/||T2|| : 8.9549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.697254 | | 3 6 | 1 1 | 71 | | 0.697254 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.022409 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.022409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7018 % Double Excitation Contribution (+/-): 0.3631 % / 0.9351 % ||T1||/||T2|| : 8.7196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.698899 | | 3 6 | 1 1 | 71 | | -0.698898 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.008825 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.008825 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.004948 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.004948 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.021136 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.004780 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.004780 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.021136 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006622 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006622 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | -0.006518 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.007593 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.006518 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.007593 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.022472 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.022472 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.005324 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007536 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.007536 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005324 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.006352 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006352 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.012107 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.007304 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.012583 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.006761 | | 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.004643 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.004908 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.005651 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.006484 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.006563 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.006944 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008200 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.008200 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006484 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.006563 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.007304 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.004908 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.005651 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.012107 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008314 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008314 | | 6 4 1 2 | 1 1 2 1 | 16 46 | (+) 26386 | -0.004588 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.018381 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.018311 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.004761 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005684 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004832 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.004924 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | 0.004832 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.006426 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005044 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005044 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.005265 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | 0.006147 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.005523 | | 7 1 1 2 | 1 9 2 1 | 16 54 | (+) 48870 | 0.004588 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.018381 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.018311 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | 0.004761 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005684 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.004924 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.004832 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.004832 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.006426 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005044 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005044 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.005523 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.006169 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.008952 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.005790 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.006130 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.009824 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.006243 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.006802 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.005181 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.017643 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.007850 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.017767 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.006944 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008228 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.012583 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.015045 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.006761 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.005986 | | 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.004643 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.007637 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.012964 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.006886 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006243 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.006802 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005181 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.015045 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.005986 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.007637 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.012964 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.006886 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.017643 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.007850 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.017767 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008228 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006169 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008952 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.006130 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.009824 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.005790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.004557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4964 % Double Excitation Contribution (+/-): 0.4410 % / 90.0627 % ||T1||/||T2|| : 0.3239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | -0.213779 | | 7 2 | 1 1 | 25 | | -0.213780 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.558591 | | 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | 0.249350 | | 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | 0.252129 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.558592 | | 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | 0.252129 | | 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | 0.249349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.061632 Printed all double excitations greater than 0.190267 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.3592397833079417 Iter. 1: Coupled cluster CC3 energy : -199.3762591002593751 Iter. 2: Coupled cluster CC3 energy : -199.3756362887479270 Iter. 3: Coupled cluster CC3 energy : -199.3760515099980921 Iter. 4: Coupled cluster CC3 energy : -199.3760921105541115 Iter. 5: Coupled cluster CC3 energy : -199.3760766152430222 Iter. 6: Coupled cluster CC3 energy : -199.3760780462513651 Iter. 7: Coupled cluster CC3 energy : -199.3760781437178196 Iter. 8: Coupled cluster CC3 energy : -199.3760777541837967 Iter. 9: Coupled cluster CC3 energy : -199.3760778061516987 Iter. 10: Coupled cluster CC3 energy : -199.3760777923673970 Iter. 11: Coupled cluster CC3 energy : -199.3760777978867225 CC3 energy converged to within 0.10D-07 is -199.376077797887 Final 2-norm of the CC vector function: 1.40207191D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7363054449 Total RSTAR energy: -199.3592397833 Total CC3 energy: -199.3760777979 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.933151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7420990271 20.1935417493 2 0.7631493742 20.7663508321 3 0.8757052991 23.8291533498 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.633978770747035 @@ 1 2 -198.612928423645457 @@ 1 3 -198.500372498739011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5715 % Double Excitation Contribution : 98.4285 % ||T1||/||T2|| : 0.1264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.086478 | | 7 7 | 1 1 | 183 | | 0.086478 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.490952 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.449572 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.490952 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.449572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.025072 Printed all double excitations greater than 0.198422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1150 % Double Excitation Contribution : 96.8850 % ||T1||/||T2|| : 0.1793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.120439 | | 5 5 | 2 2 | 141 | | 0.049799 | | 6 6 | 1 1 | 168 | | -0.078567 | | 7 7 | 1 1 | 183 | | -0.078567 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.479527 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.439748 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.479527 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.439748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.035299 Printed all double excitations greater than 0.196860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1191 % Double Excitation Contribution : 4.8809 % ||T1||/||T2|| : 4.4145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.671267 | | 7 7 | 1 1 | 183 | | -0.671267 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.049261 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.049261 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.046507 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.046507 | | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.047066 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.047066 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.044722 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.047147 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.044722 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.047147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195058 Printed all double excitations greater than 0.044185 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.875705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744003 20.245345 2 0.764877 20.813369 3 0.875669 23.828165 Converged root to diff. 0.000036 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.500408834101876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6222 % Double Excitation Contribution : 98.3778 % ||T1||/||T2|| : 0.1284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.087921 | | 7 7 | 1 1 | 183 | | 0.087921 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.490206 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.449743 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.490206 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.449743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.025473 Printed all double excitations greater than 0.198371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1629 % Double Excitation Contribution : 96.8371 % ||T1||/||T2|| : 0.1807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.120850 | | 5 5 | 2 2 | 141 | | 0.049992 | | 6 6 | 1 1 | 168 | | -0.079603 | | 7 7 | 1 1 | 183 | | -0.079603 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.478884 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.439896 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.478884 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.439896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.035569 Printed all double excitations greater than 0.196812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1199 % Double Excitation Contribution : 4.8801 % ||T1||/||T2|| : 4.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.671271 | | 7 7 | 1 1 | 183 | | -0.671271 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.049124 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.049124 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.046344 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.046344 | | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.047516 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.047516 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.044628 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.047075 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.044628 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.047075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044182 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= 0.764877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.747530 20.341325 2 0.768081 20.900552 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= 0.768081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.747431 20.338644 2 0.767999 20.898318 Converged root to diff. 0.000082 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.608078735896612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7222 % Double Excitation Contribution : 98.2778 % ||T1||/||T2|| : 0.1324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.090694 | | 7 7 | 1 1 | 183 | | 0.090694 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.488862 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.450015 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.488862 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.450015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.026247 Printed all double excitations greater than 0.198270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2570 % Double Excitation Contribution : 96.7430 % ||T1||/||T2|| : 0.1835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.121664 | | 5 5 | 2 2 | 141 | | 0.050343 | | 6 6 | 1 1 | 168 | | -0.081595 | | 7 7 | 1 1 | 183 | | -0.081595 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.477727 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.440121 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.477727 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.440121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.036094 Printed all double excitations greater than 0.196716 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.747431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748065 20.355878 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748047 20.355393 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.628030828318145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7381 % Double Excitation Contribution : 98.2619 % ||T1||/||T2|| : 0.1330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.091126 | | 7 7 | 1 1 | 183 | | 0.091126 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.488640 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.450054 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.488640 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.450054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.026367 Printed all double excitations greater than 0.198254 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.924685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8273978822 22.5146416664 2 0.8582664922 23.3546192731 3 0.9232521057 25.1229677704 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.548679915712029 @@ 1 2 -198.517811305711149 @@ 1 3 -198.452825692203305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8242 % Double Excitation Contribution (+/-): 0.5211 % / 0.6547 % ||T1||/||T2|| : 9.1676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.221856 | | 2 2 | 1 1 | 82 | | -0.255010 | | 3 3 | 1 1 | 97 | | -0.255010 | | 6 6 | 1 1 | 168 | | 0.624021 | | 7 7 | 1 1 | 183 | | 0.624021 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.029351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5732 % Double Excitation Contribution (+/-): 0.3799 % / 1.0469 % ||T1||/||T2|| : 8.3120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.204642 | | 3 3 | 1 1 | 97 | | -0.204642 | | 6 6 | 1 1 | 168 | | -0.668740 | | 7 7 | 1 1 | 183 | | 0.668740 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.037202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5149 % Double Excitation Contribution (+/-): 0.4091 % / 1.0761 % ||T1||/||T2|| : 8.1446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.946239 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.027647 | | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.026942 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.026942 | | 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.025978 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.029392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024373 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= 0.923252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827394 22.514525 2 0.858262 23.354488 3 0.923249 25.122874 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 -198.452829130604613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8242 % Double Excitation Contribution (+/-): 0.5211 % / 0.6547 % ||T1||/||T2|| : 9.1676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.221852 | | 2 2 | 1 1 | 82 | | -0.255010 | | 3 3 | 1 1 | 97 | | -0.255010 | | 6 6 | 1 1 | 168 | | 0.624021 | | 7 7 | 1 1 | 183 | | 0.624021 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.029352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5732 % Double Excitation Contribution (+/-): 0.3799 % / 1.0469 % ||T1||/||T2|| : 8.3120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.204642 | | 3 3 | 1 1 | 97 | | -0.204642 | | 6 6 | 1 1 | 168 | | -0.668740 | | 7 7 | 1 1 | 183 | | 0.668740 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.037202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5149 % Double Excitation Contribution (+/-): 0.4091 % / 1.0760 % ||T1||/||T2|| : 8.1446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.946240 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.027647 | | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.026942 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.026942 | | 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.025978 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.029392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024373 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= 0.858262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827304 22.512078 2 0.858182 23.352313 Converged root to diff. 0.000080 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.517896071375532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8288 % Double Excitation Contribution (+/-): 0.5183 % / 0.6528 % ||T1||/||T2|| : 9.1861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.221825 | | 2 2 | 1 1 | 82 | | -0.254962 | | 3 3 | 1 1 | 97 | | -0.254962 | | 6 6 | 1 1 | 168 | | 0.624068 | | 7 7 | 1 1 | 183 | | 0.624068 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.029215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5794 % Double Excitation Contribution (+/-): 0.3783 % / 1.0423 % ||T1||/||T2|| : 8.3303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.204574 | | 3 3 | 1 1 | 97 | | -0.204574 | | 6 6 | 1 1 | 168 | | -0.668786 | | 7 7 | 1 1 | 183 | | 0.668786 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.037039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023838 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.827304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827265 22.511023 Converged root to diff. 0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.548812911785177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8308 % Double Excitation Contribution (+/-): 0.5173 % / 0.6519 % ||T1||/||T2|| : 9.1938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.221810 | | 2 2 | 1 1 | 82 | | -0.254935 | | 3 3 | 1 1 | 97 | | -0.254935 | | 6 6 | 1 1 | 168 | | 0.624092 | | 7 7 | 1 1 | 183 | | 0.624092 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.029167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021626 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.899771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3619065614 9.8479784902 2 0.7213686253 19.6294388202 3 0.8955967306 24.3704267346 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.014171236494093 @@ 2 2 -198.654709172581704 @@ 2 3 -198.480481067246103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7271 % Double Excitation Contribution : 4.2729 % ||T1||/||T2|| : 4.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.886205 | | 5 6 | 2 1 | 112 | | 0.404918 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.078445 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.072143 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.044442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1435 % Double Excitation Contribution : 5.8565 % ||T1||/||T2|| : 4.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.390502 | | 5 6 | 2 1 | 112 | | 0.873612 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | -0.048665 | | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.048685 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.073806 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.060258 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.048647 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.052838 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.071320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194055 Printed all double excitations greater than 0.048400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2850 % Double Excitation Contribution : 8.7150 % ||T1||/||T2|| : 3.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.940173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.061301 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.142329 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.122916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191086 Printed all double excitations greater than 0.059042 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.895597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361909 9.848048 2 0.721362 19.629270 3 0.895596 24.370420 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.480481318936768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7271 % Double Excitation Contribution : 4.2729 % ||T1||/||T2|| : 4.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.886210 | | 5 6 | 2 1 | 112 | | 0.404907 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.078445 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.072143 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.044441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1438 % Double Excitation Contribution : 5.8562 % ||T1||/||T2|| : 4.0095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.390480 | | 5 6 | 2 1 | 112 | | 0.873623 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | -0.048664 | | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.048683 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.073804 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.060257 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.048646 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.052837 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.071319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194055 Printed all double excitations greater than 0.048399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2882 % Double Excitation Contribution : 8.7118 % ||T1||/||T2|| : 3.2371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.940190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.061283 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.142302 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.122900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059032 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= 0.721362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362074 9.852542 2 0.721284 19.627148 Converged root to diff. 0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.654793358487098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7535 % Double Excitation Contribution : 4.2465 % ||T1||/||T2|| : 4.7486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.886530 | | 5 6 | 2 1 | 112 | | 0.404540 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.078081 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.071877 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.044258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195707 Printed all double excitations greater than 0.041214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2350 % Double Excitation Contribution : 5.7650 % ||T1||/||T2|| : 4.0430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.389951 | | 5 6 | 2 1 | 112 | | 0.874396 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.048316 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.072721 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.059204 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.052566 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.071074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048021 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362397 9.861332 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362397 9.861327 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.013680673674543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8009 % Double Excitation Contribution : 4.1991 % ||T1||/||T2|| : 4.7765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.887084 | | 5 6 | 2 1 | 112 | | 0.403922 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.077408 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.071387 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.043912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.040983 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.878062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3044221696 8.2837486197 2 0.7053973188 19.1948374614 3 0.8746060469 23.7992411741 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.071655628260118 @@ 2 2 -198.670680479127782 @@ 2 3 -198.501471751002384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7499 % Double Excitation Contribution (+/-): 0.2596 % / 0.9906 % ||T1||/||T2|| : 8.8878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.883337 | | 5 6 | 2 1 | 112 | | 0.444531 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.026145 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.032582 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0952 % Double Excitation Contribution (+/-): 0.5189 % / 1.3858 % ||T1||/||T2|| : 7.1763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.427932 | | 5 6 | 2 1 | 112 | | 0.864143 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.031216 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | 0.027790 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.036745 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.031606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.027603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0000 % Double Excitation Contribution (+/-): 0.8514 % / 2.1487 % ||T1||/||T2|| : 5.6862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.943871 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.044570 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.049410 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.072405 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.062904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034641 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.874606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304421 8.283719 2 0.705384 19.194473 3 0.874605 23.799207 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.501473021910584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7499 % Double Excitation Contribution (+/-): 0.2596 % / 0.9906 % ||T1||/||T2|| : 8.8877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.883343 | | 5 6 | 2 1 | 112 | | 0.444520 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.026145 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.032582 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0953 % Double Excitation Contribution (+/-): 0.5189 % / 1.3858 % ||T1||/||T2|| : 7.1764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.427914 | | 5 6 | 2 1 | 112 | | 0.864155 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.031216 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | 0.027790 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.036744 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.031606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.027603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0009 % Double Excitation Contribution (+/-): 0.8511 % / 2.1480 % ||T1||/||T2|| : 5.6871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.943876 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.044566 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.049404 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.072395 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.062899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.034636 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= 0.705384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304578 8.287988 2 0.705282 19.191704 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= 0.705282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304578 8.287988 2 0.705282 19.191694 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.670795986986747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7579 % Double Excitation Contribution (+/-): 0.2582 % / 0.9839 % ||T1||/||T2|| : 8.9168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.883577 | | 5 6 | 2 1 | 112 | | 0.444153 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.025982 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.032410 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1251 % Double Excitation Contribution (+/-): 0.5103 % / 1.3646 % ||T1||/||T2|| : 7.2343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.427336 | | 5 6 | 2 1 | 112 | | 0.864661 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.030698 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | 0.027440 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.036503 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.031433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198116 Printed all double excitations greater than 0.027386 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304928 8.297501 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304928 8.297503 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.071150169783351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7743 % Double Excitation Contribution (+/-): 0.2553 % / 0.9704 % ||T1||/||T2|| : 8.9769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.884038 | | 5 6 | 2 1 | 112 | | 0.443434 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.025652 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.032061 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022142 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.899771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3619065614 9.8479784902 2 0.7213686253 19.6294388202 3 0.8955967306 24.3704267346 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.014171236494150 @@ 3 2 -198.654709172581761 @@ 3 3 -198.480481067246103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7271 % Double Excitation Contribution : 4.2729 % ||T1||/||T2|| : 4.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.886205 | | 5 7 | 2 1 | 120 | | 0.404918 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.078445 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.072143 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.044442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1435 % Double Excitation Contribution : 5.8565 % ||T1||/||T2|| : 4.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.390502 | | 5 7 | 2 1 | 120 | | 0.873612 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.048685 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.060258 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.073806 | | 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | -0.048665 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.048647 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.052838 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.071320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194055 Printed all double excitations greater than 0.048400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2850 % Double Excitation Contribution : 8.7150 % ||T1||/||T2|| : 3.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.940173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.061301 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.142329 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.122916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191086 Printed all double excitations greater than 0.059042 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.895597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361909 9.848048 2 0.721362 19.629270 3 0.895596 24.370420 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.480481318936796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7271 % Double Excitation Contribution : 4.2729 % ||T1||/||T2|| : 4.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.886210 | | 5 7 | 2 1 | 120 | | 0.404907 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.078445 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.072143 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.044441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1438 % Double Excitation Contribution : 5.8562 % ||T1||/||T2|| : 4.0095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.390480 | | 5 7 | 2 1 | 120 | | 0.873623 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.048683 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.060257 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.073804 | | 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | -0.048664 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.048646 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.052837 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.071319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194055 Printed all double excitations greater than 0.048399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2882 % Double Excitation Contribution : 8.7118 % ||T1||/||T2|| : 3.2371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.940190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.061283 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.142302 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.122900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059032 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= 0.721362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362074 9.852542 2 0.721284 19.627148 Converged root to diff. 0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.654793358487154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7535 % Double Excitation Contribution : 4.2465 % ||T1||/||T2|| : 4.7486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.886530 | | 5 7 | 2 1 | 120 | | 0.404540 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.078081 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.071877 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.044258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195707 Printed all double excitations greater than 0.041214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2350 % Double Excitation Contribution : 5.7650 % ||T1||/||T2|| : 4.0430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.389951 | | 5 7 | 2 1 | 120 | | 0.874396 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.048316 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.059204 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.072721 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.052566 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.071074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048021 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362397 9.861332 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362397 9.861327 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.013680673674600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8009 % Double Excitation Contribution : 4.1991 % ||T1||/||T2|| : 4.7765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.887084 | | 5 7 | 2 1 | 120 | | 0.403922 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.077408 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.071387 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.043912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.040983 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.878062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3044221696 8.2837486197 2 0.7053973188 19.1948374614 3 0.8746060469 23.7992411741 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.071655628260174 @@ 3 2 -198.670680479127839 @@ 3 3 -198.501471751002413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7499 % Double Excitation Contribution (+/-): 0.2596 % / 0.9906 % ||T1||/||T2|| : 8.8878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.883337 | | 5 7 | 2 1 | 120 | | 0.444531 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.032582 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033514 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.026145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0952 % Double Excitation Contribution (+/-): 0.5189 % / 1.3858 % ||T1||/||T2|| : 7.1763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.427932 | | 5 7 | 2 1 | 120 | | 0.864143 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.031216 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | 0.027790 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.036745 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.031606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.027603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0000 % Double Excitation Contribution (+/-): 0.8514 % / 2.1487 % ||T1||/||T2|| : 5.6862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.943871 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.049410 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.044570 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.072405 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.062904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034641 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.874606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304421 8.283719 2 0.705384 19.194473 3 0.874605 23.799207 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.501473021910613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7499 % Double Excitation Contribution (+/-): 0.2596 % / 0.9906 % ||T1||/||T2|| : 8.8877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.883343 | | 5 7 | 2 1 | 120 | | 0.444520 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.032582 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033514 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.026145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0953 % Double Excitation Contribution (+/-): 0.5189 % / 1.3858 % ||T1||/||T2|| : 7.1764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.427914 | | 5 7 | 2 1 | 120 | | 0.864155 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.031216 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | 0.027790 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.036744 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.031606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.027603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0009 % Double Excitation Contribution (+/-): 0.8511 % / 2.1480 % ||T1||/||T2|| : 5.6871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.943876 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.049404 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.044566 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.072395 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.062899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.034636 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= 0.705384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304578 8.287988 2 0.705282 19.191704 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= 0.705282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304578 8.287988 2 0.705282 19.191694 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.670795986986803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7579 % Double Excitation Contribution (+/-): 0.2582 % / 0.9839 % ||T1||/||T2|| : 8.9168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.883577 | | 5 7 | 2 1 | 120 | | 0.444153 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.032410 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033391 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.025982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1251 % Double Excitation Contribution (+/-): 0.5103 % / 1.3646 % ||T1||/||T2|| : 7.2343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.427336 | | 5 7 | 2 1 | 120 | | 0.864661 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.030698 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | 0.027440 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.036503 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.031433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198116 Printed all double excitations greater than 0.027386 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304928 8.297501 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304928 8.297503 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.071150169783408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7743 % Double Excitation Contribution (+/-): 0.2553 % / 0.9704 % ||T1||/||T2|| : 8.9769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.884038 | | 5 7 | 2 1 | 120 | | 0.443434 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.032061 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033138 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.025652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022142 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.933151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7420995350 20.1935555676 2 0.8751535041 23.8141382434 3 0.8757056918 23.8291640337 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.633978262936324 @@ 4 2 -198.500924293764655 @@ 4 3 -198.500372106112934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0304 % Double Excitation Contribution : 98.9696 % ||T1||/||T2|| : 0.1020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.070025 | | 7 6 | 1 1 | 71 | | -0.070025 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.795089 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.364039 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.364039 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.207612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.020302 Printed all double excitations greater than 0.198967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4420 % Double Excitation Contribution : 4.5580 % ||T1||/||T2|| : 4.5760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.671728 | | 7 6 | 1 1 | 71 | | 0.671728 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.042930 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.042930 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.042930 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.042930 | | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.044560 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.046838 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.044560 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.046838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.195389 Printed all double excitations greater than 0.042699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1545 % Double Excitation Contribution : 5.8455 % ||T1||/||T2|| : 4.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.667855 | | 7 6 | 1 1 | 71 | | 0.667855 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.093653 | | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.048436 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.048436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.194067 Printed all double excitations greater than 0.048355 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.875706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744003 20.245362 2 0.875085 23.812265 3 0.875669 23.828167 Converged root to diff. 0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.500408728400345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0644 % Double Excitation Contribution : 98.9356 % ||T1||/||T2|| : 0.1037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.071220 | | 7 6 | 1 1 | 71 | | -0.071220 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.794171 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.364309 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.364309 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.208639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.020634 Printed all double excitations greater than 0.198933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4594 % Double Excitation Contribution : 4.5406 % ||T1||/||T2|| : 4.5851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.671807 | | 7 6 | 1 1 | 71 | | 0.671807 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.042783 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.042783 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.042783 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.042783 | | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.044476 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.046774 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.044476 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.046774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1493 % Double Excitation Contribution : 5.8507 % ||T1||/||T2|| : 4.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.667837 | | 7 6 | 1 1 | 71 | | 0.667837 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.094554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.194061 Printed all double excitations greater than 0.048377 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= 0.875085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744024 20.245914 2 0.875083 23.812232 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.500994340354083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0644 % Double Excitation Contribution : 98.9356 % ||T1||/||T2|| : 0.1037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.071220 | | 7 6 | 1 1 | 71 | | -0.071220 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.794171 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.364309 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.364309 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.208639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.020634 Printed all double excitations greater than 0.198933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4594 % Double Excitation Contribution : 4.5406 % ||T1||/||T2|| : 4.5851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.671807 | | 7 6 | 1 1 | 71 | | 0.671807 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.042783 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.042783 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.042783 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.042783 | | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.044476 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.046774 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.044476 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.046774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042617 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.744024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748170 20.358749 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748043 20.355289 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748047 20.355395 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.628030757998772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1441 % Double Excitation Contribution : 98.8559 % ||T1||/||T2|| : 0.1076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.073936 | | 7 6 | 1 1 | 71 | | -0.073936 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.792219 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.364845 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.364845 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.210772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.021393 Printed all double excitations greater than 0.198853 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.909732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7094768222 19.3058463971 2 0.8582474185 23.3541002533 3 0.8761741790 23.8419122184 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.666600975682627 @@ 4 2 -198.517830379340069 @@ 4 3 -198.499903618932393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6632 % Double Excitation Contribution (+/-): 0.3924 % / 96.9444 % ||T1||/||T2|| : 0.1654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.111641 | | 7 6 | 1 1 | 71 | | -0.111641 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.802274 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.362148 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.362148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.032639 Printed all double excitations greater than 0.197319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5747 % Double Excitation Contribution (+/-): 0.3795 % / 1.0458 % ||T1||/||T2|| : 8.3163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.204632 | | 3 2 | 1 1 | 25 | | -0.204632 | | 6 7 | 1 1 | 86 | | 0.668749 | | 7 6 | 1 1 | 71 | | 0.668749 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005727 | | 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | 0.005201 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005204 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.004926 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004818 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005727 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004926 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | -0.004818 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005204 | | 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.006005 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005369 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | -0.005201 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005369 | | 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.006005 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006090 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006090 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.006410 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005866 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012329 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006207 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008422 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.012313 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007618 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009614 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005025 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.006616 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.019985 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008697 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.005976 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.018647 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.007647 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008408 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.017179 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007204 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007400 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013075 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.016516 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006963 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007088 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007618 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009614 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005025 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.006616 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.017179 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007400 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007204 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013075 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.016516 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.006963 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007088 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.019985 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008697 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.005976 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.018647 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.007647 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008408 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.006410 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005866 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012329 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.008422 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.012313 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006207 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.018562 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.021312 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.018470 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.022881 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | 0.006600 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.012327 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.007968 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007936 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006896 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.012327 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.007968 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007936 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006896 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.008980 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006223 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005848 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.008357 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006395 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.008357 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.018562 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.021312 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.018470 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.022881 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006600 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006395 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.008980 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006223 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.005848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.004775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2024 % Double Excitation Contribution (+/-): 0.4283 % / 1.3694 % ||T1||/||T2|| : 7.3912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.680424 | | 7 6 | 1 1 | 71 | | 0.680424 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.041317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026815 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.876174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710699 19.339108 2 0.858207 23.353012 3 0.876146 23.841156 Converged root to diff. 0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.499931410899819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7100 % Double Excitation Contribution (+/-): 0.3918 % / 96.8982 % ||T1||/||T2|| : 0.1669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.112671 | | 7 6 | 1 1 | 71 | | -0.112671 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.801614 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.362297 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.362297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.032924 Printed all double excitations greater than 0.197271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5776 % Double Excitation Contribution (+/-): 0.3787 % / 1.0437 % ||T1||/||T2|| : 8.3250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.204591 | | 3 2 | 1 1 | 25 | | -0.204591 | | 6 7 | 1 1 | 86 | | 0.668774 | | 7 6 | 1 1 | 71 | | 0.668774 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005724 | | 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | 0.005194 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005200 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.004917 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004814 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005724 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004917 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | -0.004814 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005200 | | 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.006001 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005366 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | -0.005194 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005366 | | 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.006001 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006083 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006083 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.006404 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005862 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012321 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006203 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008405 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.012293 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007607 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009601 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005022 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.006613 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.019949 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008694 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.005966 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.018615 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.007641 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008406 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.017146 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007198 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007397 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013045 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.016486 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006958 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007086 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007607 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009601 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005022 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.006613 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.017146 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007397 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007198 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013045 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.016486 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.006958 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007086 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.019949 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008694 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.005966 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.018615 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.007641 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008406 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.006404 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005862 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012321 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.008405 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.012293 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006203 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.018541 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.021293 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.018454 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.022865 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | 0.006600 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.012305 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.007960 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007935 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006886 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.012305 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.007960 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007935 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006886 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.008962 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006216 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005847 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.008350 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006386 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.008350 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.018541 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.021293 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.018454 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.022865 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006600 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006386 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.008962 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006216 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.005847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.004771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2043 % Double Excitation Contribution (+/-): 0.4272 % / 1.3685 % ||T1||/||T2|| : 7.3952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.680434 | | 7 6 | 1 1 | 71 | | 0.680434 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.041493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026801 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= 0.858207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711345 19.356676 2 0.858186 23.352428 Converged root to diff. 0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.517891822622374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7352 % Double Excitation Contribution (+/-): 0.3913 % / 96.8735 % ||T1||/||T2|| : 0.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.113220 | | 7 6 | 1 1 | 71 | | -0.113220 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.801247 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.362390 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.362390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.033077 Printed all double excitations greater than 0.197246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5795 % Double Excitation Contribution (+/-): 0.3782 % / 1.0423 % ||T1||/||T2|| : 8.3305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.204574 | | 3 2 | 1 1 | 25 | | -0.204574 | | 6 7 | 1 1 | 86 | | 0.668786 | | 7 6 | 1 1 | 71 | | 0.668786 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005723 | | 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | 0.005187 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005198 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.004913 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004813 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005723 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004913 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | -0.004813 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005198 | | 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.005998 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005365 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | -0.005187 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005365 | | 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.005998 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006081 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006081 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.006400 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005859 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012315 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006201 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008393 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.012278 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007601 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009593 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005022 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.006612 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.019922 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008693 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.005958 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.018593 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.007640 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008405 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.017119 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007199 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007396 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013024 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.016464 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006957 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007085 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007601 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009593 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005022 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.006612 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.017119 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007396 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007199 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013024 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.016464 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.006957 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007085 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.019922 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008693 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.005958 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.018593 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.007640 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008405 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.006400 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005859 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012315 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.008393 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.012278 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006201 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.018527 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.021280 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.018444 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.022855 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | 0.006600 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.012291 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.007958 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007934 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006882 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.012291 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.007958 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007934 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006882 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.008949 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006215 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005847 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.008349 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006383 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.008349 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.018527 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.021280 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.018444 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.022855 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006600 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006383 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.008949 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006215 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.005847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.004767 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.711345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716408 19.494460 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716242 19.489931 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716247 19.490061 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.659831221441209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9396 % Double Excitation Contribution (+/-): 0.3885 % / 96.6719 % ||T1||/||T2|| : 0.1740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.117588 | | 7 6 | 1 1 | 71 | | -0.117588 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.798560 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.362941 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.362941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.034291 Printed all double excitations greater than 0.197038 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.834386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7065275253 19.2255919465 2 0.7318944690 19.9158615983 3 0.8297014496 22.5773249241 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.669550272564521 @@ 5 2 -198.644183328843638 @@ 5 3 -198.546376348305586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1624 % Double Excitation Contribution : 4.8376 % ||T1||/||T2|| : 4.4352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.489527 | | 3 7 | 1 1 | 184 | | -0.489527 | | 5 1 | 1 3 | 57 | | 0.634329 | | 5 1 | 2 3 | 58 | | 0.228372 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.049124 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046392 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.046392 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.055483 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048230 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.048230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0565 % Double Excitation Contribution : 4.9435 % ||T1||/||T2|| : 4.3850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.686075 | | 3 7 | 1 1 | 184 | | 0.686075 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.048881 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.048881 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.050174 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.050174 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068780 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.045815 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.068780 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.045815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194994 Printed all double excitations greater than 0.044468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4550 % Double Excitation Contribution : 5.5450 % ||T1||/||T2|| : 4.1273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.452451 | | 3 7 | 1 1 | 184 | | 0.452451 | | 5 1 | 1 3 | 57 | | 0.704178 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.051799 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.051799 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.057520 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.070898 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.047663 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.047663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194376 Printed all double excitations greater than 0.047095 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.829701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706528 19.225613 2 0.731885 19.915604 3 0.829702 22.577348 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.546375515864327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1637 % Double Excitation Contribution : 4.8363 % ||T1||/||T2|| : 4.4358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.489581 | | 3 7 | 1 1 | 184 | | -0.489581 | | 5 1 | 1 3 | 57 | | 0.634263 | | 5 1 | 2 3 | 58 | | 0.228359 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.049116 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046386 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.046386 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.055473 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048219 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.048219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195104 Printed all double excitations greater than 0.043983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0565 % Double Excitation Contribution : 4.9435 % ||T1||/||T2|| : 4.3850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.686075 | | 3 7 | 1 1 | 184 | | 0.686075 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.048881 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.048881 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.050174 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.050174 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068780 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.045815 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.068780 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.045815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194994 Printed all double excitations greater than 0.044468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4567 % Double Excitation Contribution : 5.5433 % ||T1||/||T2|| : 4.1279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.452439 | | 3 7 | 1 1 | 184 | | 0.452439 | | 5 1 | 1 3 | 57 | | 0.704204 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.051787 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.051787 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.057517 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.070894 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.047646 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.047646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194378 Printed all double excitations greater than 0.047088 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= 0.731885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706529 19.225642 2 0.731783 19.912826 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= 0.731783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706529 19.225641 2 0.731783 19.912821 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.644295063265986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1896 % Double Excitation Contribution : 4.8104 % ||T1||/||T2|| : 4.4484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.490687 | | 3 7 | 1 1 | 184 | | -0.490687 | | 5 1 | 1 3 | 57 | | 0.632928 | | 5 1 | 2 3 | 58 | | 0.227980 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.048924 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046290 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.046290 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.055251 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048037 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.048037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195130 Printed all double excitations greater than 0.043865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0929 % Double Excitation Contribution : 4.9071 % ||T1||/||T2|| : 4.4021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.686211 | | 3 7 | 1 1 | 184 | | 0.686211 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.048692 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.048692 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.050039 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.050039 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068402 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.045594 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.068402 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.045594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044304 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706532 19.225707 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.669546053916690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1963 % Double Excitation Contribution : 4.8037 % ||T1||/||T2|| : 4.4517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.490943 | | 3 7 | 1 1 | 184 | | -0.490943 | | 5 1 | 1 3 | 57 | | 0.632623 | | 5 1 | 2 3 | 58 | | 0.227884 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.048878 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046264 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.046264 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.055196 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.047992 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.047992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195137 Printed all double excitations greater than 0.043835 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.717781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5747928091 15.6409079690 2 0.6969222745 18.9642197751 3 0.7187386210 19.5578727628 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.801284988806714 @@ 5 2 -198.679155523417847 @@ 5 3 -198.657339176877258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2054 % Double Excitation Contribution (+/-): 0.1687 % / 0.6260 % ||T1||/||T2|| : 11.1735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.866683 | | 5 1 | 2 3 | 58 | | 0.475485 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.005858 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008403 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.008822 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.003895 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.003770 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006132 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006132 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004834 | | 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.005140 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.006324 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004427 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.010167 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005625 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004860 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004860 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013025 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004476 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.007708 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.005968 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.009210 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004437 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.009210 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004437 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.015946 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.009558 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.007377 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.005339 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.004264 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.004264 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.007972 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.005782 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004528 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.010400 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004259 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008523 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.008394 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.007148 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.009405 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003608 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.006016 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003894 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004489 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003913 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003591 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003591 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.007148 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.009405 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003608 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.006016 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003894 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004489 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003913 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005196 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.009222 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004486 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003612 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004486 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003612 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.008058 | | 3 5 7 5 | 15 2 1 2 | 198 141 | (-) 27918 | -0.004408 | | 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003597 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003914 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003727 | | 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.003632 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.008577 | | 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | 0.004666 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012691 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.007020 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003914 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003727 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.008577 | | 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | 0.004666 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012691 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.007020 | | 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.003632 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007518 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003665 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.006425 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.007980 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003633 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.005347 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | -0.005830 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.005911 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.007102 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005343 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007909 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004475 | | 1 6 6 5 | 1 3 1 2 | 112 98 | (+) 53280 | -0.004601 | | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.005082 | | 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | 0.004068 | | 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.004068 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007518 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003665 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.006425 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.007980 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003633 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.005347 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | -0.005830 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.005911 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.007102 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005343 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007909 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004475 | | 1 7 7 5 | 1 3 1 2 | 120 98 | (+) 74604 | -0.004601 | | 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.004068 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.005082 | | 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | -0.004068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.003566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5333 % Double Excitation Contribution (+/-): 0.5157 % / 0.9510 % ||T1||/||T2|| : 8.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.687763 | | 3 7 | 1 1 | 184 | | 0.687763 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.025103 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.025103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3508 % Double Excitation Contribution (+/-): 0.4480 % / 1.2012 % ||T1||/||T2|| : 7.7223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.695748 | | 3 7 | 1 1 | 184 | | 0.695748 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.026568 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.026568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025684 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= 0.718739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574792 15.640892 2 0.696925 18.964307 3 0.718742 19.557965 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.657335798030203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2054 % Double Excitation Contribution (+/-): 0.1687 % / 0.6260 % ||T1||/||T2|| : 11.1735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.866683 | | 5 1 | 2 3 | 58 | | 0.475485 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.005858 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008403 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.008822 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.003895 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.003770 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006132 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006132 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004834 | | 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.005140 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.006324 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004427 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.010167 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005625 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004860 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004860 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013025 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004476 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.007708 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.005968 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.009210 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004437 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.009210 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004437 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.015946 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.009558 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.007377 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.005339 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.004264 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.004264 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.007972 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.005782 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004528 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.010400 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004259 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008523 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.008394 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.007148 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.009405 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003608 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.006016 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003894 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004489 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003913 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003591 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003591 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.007148 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.009405 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003608 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.006016 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003894 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004489 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003913 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005196 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.009222 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004486 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003612 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004486 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003612 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.008058 | | 3 5 7 5 | 15 2 1 2 | 198 141 | (-) 27918 | -0.004408 | | 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003597 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003914 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003727 | | 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.003632 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.008577 | | 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | 0.004666 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012691 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.007020 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003914 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003727 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.008577 | | 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | 0.004666 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012691 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.007020 | | 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.003632 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007518 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003665 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.006425 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.007980 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003633 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.005347 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | -0.005830 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.005911 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.007102 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005343 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007909 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004475 | | 1 6 6 5 | 1 3 1 2 | 112 98 | (+) 53280 | -0.004601 | | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.005082 | | 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | 0.004068 | | 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.004068 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007518 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003665 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.006425 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.007980 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003633 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.005347 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | -0.005830 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.005911 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.007102 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005343 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007909 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004475 | | 1 7 7 5 | 1 3 1 2 | 120 98 | (+) 74604 | -0.004601 | | 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.004068 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.005082 | | 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | -0.004068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.003566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5333 % Double Excitation Contribution (+/-): 0.5157 % / 0.9510 % ||T1||/||T2|| : 8.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.687763 | | 3 7 | 1 1 | 184 | | 0.687763 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.025103 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.025103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3508 % Double Excitation Contribution (+/-): 0.4480 % / 1.2012 % ||T1||/||T2|| : 7.7223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.695748 | | 3 7 | 1 1 | 184 | | 0.695748 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.026568 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.026568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025684 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= 0.696925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574806 15.641253 2 0.696895 18.963469 Converged root to diff. 0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.679183097603726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2054 % Double Excitation Contribution (+/-): 0.1687 % / 0.6260 % ||T1||/||T2|| : 11.1735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.866677 | | 5 1 | 2 3 | 58 | | 0.475487 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.005858 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008403 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.008822 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.003895 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.003770 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006132 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006132 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004834 | | 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.005140 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.006324 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004427 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.010167 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005625 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004860 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004860 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013025 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004476 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.007708 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.005968 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.009211 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004437 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.009211 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004437 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.015946 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.009558 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.007377 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.005339 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.004264 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.004264 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.007971 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.005782 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004528 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.010400 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004259 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008523 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.008394 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.007148 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.009405 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003608 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.006015 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003894 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004489 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003913 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003591 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003591 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.007148 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.009405 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003608 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.006015 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003894 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004489 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003913 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005196 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.009222 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004486 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003611 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004486 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003611 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.008058 | | 3 5 7 5 | 15 2 1 2 | 198 141 | (-) 27918 | -0.004408 | | 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003597 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003914 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003727 | | 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.003632 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.008578 | | 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | 0.004665 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012690 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.007020 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003914 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003727 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.008578 | | 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | 0.004665 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012690 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.007020 | | 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.003632 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007518 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003665 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.006425 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.007980 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003633 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.005346 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | -0.005830 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.005911 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.007102 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005343 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007909 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004475 | | 1 6 6 5 | 1 3 1 2 | 112 98 | (+) 53280 | -0.004601 | | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.005082 | | 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | 0.004068 | | 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.004068 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007518 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003665 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.006425 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.007980 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003633 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.005346 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | -0.005830 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.005911 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.007102 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005343 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007909 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004475 | | 1 7 7 5 | 1 3 1 2 | 120 98 | (+) 74604 | -0.004601 | | 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.004068 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.005082 | | 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | -0.004068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.003566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5351 % Double Excitation Contribution (+/-): 0.5150 % / 0.9500 % ||T1||/||T2|| : 8.2014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.687772 | | 3 7 | 1 1 | 184 | | 0.687772 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.025088 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.025088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024207 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574959 15.645429 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574959 15.645427 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.801118921763248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2082 % Double Excitation Contribution (+/-): 0.1681 % / 0.6237 % ||T1||/||T2|| : 11.1932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.866744 | | 5 1 | 2 3 | 58 | | 0.475381 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.005846 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008383 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.008813 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.003890 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.003768 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006121 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006121 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004825 | | 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.005132 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.006319 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004423 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.010157 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005620 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004852 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004852 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012981 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004474 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.007702 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.005965 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.009174 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004435 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.009174 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004435 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.015917 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.009537 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.007364 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.005334 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.004258 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.004258 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.007966 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.005779 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004527 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.010379 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004255 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008509 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.008382 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.007112 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.009361 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003606 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.006010 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003886 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004481 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003911 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003587 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003587 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.007112 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.009361 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003606 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.006010 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003886 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004481 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003911 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005197 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.009193 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004479 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003612 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004479 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003612 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.008048 | | 3 5 7 5 | 15 2 1 2 | 198 141 | (-) 27918 | -0.004403 | | 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003596 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003897 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003724 | | 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.003630 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.008550 | | 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | 0.004660 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012666 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.007008 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003897 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003724 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.008550 | | 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | 0.004660 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012666 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.007008 | | 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.003630 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007486 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003664 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.006405 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.007948 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003628 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.005319 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | -0.005815 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.005881 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.007069 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005321 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007894 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004467 | | 1 6 6 5 | 1 3 1 2 | 112 98 | (+) 53280 | -0.004593 | | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.005052 | | 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | 0.004047 | | 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.004047 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007486 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003664 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.006405 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.007948 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003628 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.005319 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | -0.005815 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.005881 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.007069 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005321 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007894 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004467 | | 1 7 7 5 | 1 3 1 2 | 120 98 | (+) 74604 | -0.004593 | | 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.004047 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.005052 | | 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | -0.004047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.003559 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.810546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6077838184 16.5386389991 2 0.6300557986 17.1446904094 3 0.8106996663 22.0602600974 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.768293979485804 @@ 6 2 -198.746021999286398 @@ 6 3 -198.565378131628648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2307 % Double Excitation Contribution : 9.7693 % ||T1||/||T2|| : 3.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | -0.841786 | | 5 2 | 2 1 | 47 | | -0.401205 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.121728 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.161682 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.087477 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.081591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.189980 Printed all double excitations greater than 0.062512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6210 % Double Excitation Contribution : 5.3790 % ||T1||/||T2|| : 4.1941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.947919 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.069655 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.066033 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.051630 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.051232 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.054482 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.047471 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.066271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6444 % Double Excitation Contribution : 5.3556 % ||T1||/||T2|| : 4.2038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.951535 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.066598 | | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.062528 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.065636 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.053474 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.054570 | | 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | 0.047364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194571 Printed all double excitations greater than 0.046284 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.810700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607784 16.538633 2 0.630056 17.144699 3 0.810700 22.060269 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.565377821609843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2307 % Double Excitation Contribution : 9.7693 % ||T1||/||T2|| : 3.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | -0.841786 | | 5 2 | 2 1 | 47 | | -0.401205 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.121728 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.161682 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.087477 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.081591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.189980 Printed all double excitations greater than 0.062512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6210 % Double Excitation Contribution : 5.3790 % ||T1||/||T2|| : 4.1941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.947919 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.069655 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.066033 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.051630 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.051232 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.054482 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.047471 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.066272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6444 % Double Excitation Contribution : 5.3556 % ||T1||/||T2|| : 4.2038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.951535 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.066598 | | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.062528 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.065636 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.053474 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.054570 | | 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | 0.047364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194571 Printed all double excitations greater than 0.046284 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= 0.630056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608091 16.547002 2 0.629860 17.139366 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= 0.629860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608091 16.547009 2 0.629860 17.139355 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.746218055087894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3566 % Double Excitation Contribution : 9.6434 % ||T1||/||T2|| : 3.0610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | -0.842104 | | 5 2 | 2 1 | 47 | | -0.401108 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.120938 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.160184 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.086722 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.080650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.190112 Printed all double excitations greater than 0.062108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6845 % Double Excitation Contribution : 5.3155 % ||T1||/||T2|| : 4.2205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.947831 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.069299 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.065531 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.051099 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.050541 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.053875 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.046863 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.065540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.194612 Printed all double excitations greater than 0.046111 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608125 16.547931 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.767952495620477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3711 % Double Excitation Contribution : 9.6289 % ||T1||/||T2|| : 3.0636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | -0.842188 | | 5 2 | 2 1 | 47 | | -0.401096 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.120850 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.160001 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.086636 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.080548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.190127 Printed all double excitations greater than 0.062061 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.805356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5681785969 15.4609260994 2 0.6168230469 16.7846089194 3 0.8061461140 21.9363516372 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.807899201011708 @@ 6 2 -198.759254750963777 @@ 6 3 -198.569931683895391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.2792 % / 1.8017 % ||T1||/||T2|| : 6.8597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.881040 | | 5 2 | 2 1 | 47 | | 0.432556 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.055111 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.060552 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.037053 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.029526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3143 % Double Excitation Contribution (+/-): 0.4910 % / 1.1948 % ||T1||/||T2|| : 7.6369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.973134 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.034514 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.034109 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.030286 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.028596 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.026488 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.029769 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.029420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1929 % Double Excitation Contribution (+/-): 0.4898 % / 1.3173 % ||T1||/||T2|| : 7.3714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.968268 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.033380 | | 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.031396 | | 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.030347 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.031394 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.027172 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | -0.029383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198185 Printed all double excitations greater than 0.026886 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.806146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568179 15.460944 2 0.616826 16.784698 3 0.806149 21.936438 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.569928519471517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.2792 % / 1.8017 % ||T1||/||T2|| : 6.8597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.881041 | | 5 2 | 2 1 | 47 | | 0.432558 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.055111 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.060552 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.037053 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.029526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3143 % Double Excitation Contribution (+/-): 0.4910 % / 1.1948 % ||T1||/||T2|| : 7.6369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.973135 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.034514 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.034109 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.030286 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.028596 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.026488 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.029769 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.029420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1929 % Double Excitation Contribution (+/-): 0.4898 % / 1.3173 % ||T1||/||T2|| : 7.3714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.968268 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.033380 | | 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.031396 | | 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.030347 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.031394 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.027172 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | -0.029383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198185 Printed all double excitations greater than 0.026886 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= 0.616826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568425 15.467625 2 0.616583 16.778066 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= 0.616583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568425 15.467621 2 0.616582 16.778041 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.759496102293781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9468 % Double Excitation Contribution (+/-): 0.2767 % / 1.7766 % ||T1||/||T2|| : 6.9068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.881285 | | 5 2 | 2 1 | 47 | | 0.431997 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.054719 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.059859 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.036592 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.029120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3373 % Double Excitation Contribution (+/-): 0.4841 % / 1.1785 % ||T1||/||T2|| : 7.6906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.973147 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.034331 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.033869 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.030053 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.028442 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.026133 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.029432 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.029058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025789 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568488 15.469333 Converged root to diff. -0.000063 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.807590239503071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9536 % Double Excitation Contribution (+/-): 0.2761 % / 1.7703 % ||T1||/||T2|| : 6.9186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.881363 | | 5 2 | 2 1 | 47 | | 0.431894 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.054620 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.059682 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.036482 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.029024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028610 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.810546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6077838184 16.5386389991 2 0.6300557986 17.1446904094 3 0.8106996663 22.0602600974 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.768293979485833 @@ 7 2 -198.746021999286455 @@ 7 3 -198.565378131628705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2307 % Double Excitation Contribution : 9.7693 % ||T1||/||T2|| : 3.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | -0.841786 | | 5 3 | 2 1 | 55 | | -0.401205 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.121728 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.161682 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.087477 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.081591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.189980 Printed all double excitations greater than 0.062512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6210 % Double Excitation Contribution : 5.3790 % ||T1||/||T2|| : 4.1941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.947919 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.069655 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.066033 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.051630 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.047471 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.054482 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.051232 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.066271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6444 % Double Excitation Contribution : 5.3556 % ||T1||/||T2|| : 4.2038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.951535 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.066598 | | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.062528 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.053474 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.065636 | | 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | 0.047364 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.054570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194571 Printed all double excitations greater than 0.046284 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.810700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607784 16.538633 2 0.630056 17.144699 3 0.810700 22.060269 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.565377821609900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2307 % Double Excitation Contribution : 9.7693 % ||T1||/||T2|| : 3.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | -0.841786 | | 5 3 | 2 1 | 55 | | -0.401205 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.121728 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.161682 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.087477 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.081591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.189980 Printed all double excitations greater than 0.062512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6210 % Double Excitation Contribution : 5.3790 % ||T1||/||T2|| : 4.1941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.947919 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.069655 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.066033 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.051630 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.047471 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.054482 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.051232 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.066272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6444 % Double Excitation Contribution : 5.3556 % ||T1||/||T2|| : 4.2038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.951535 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.066598 | | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.062528 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.053474 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.065636 | | 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | 0.047364 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.054570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194571 Printed all double excitations greater than 0.046284 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= 0.630056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608091 16.547002 2 0.629860 17.139366 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= 0.629860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608091 16.547009 2 0.629860 17.139355 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.746218055087979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3566 % Double Excitation Contribution : 9.6434 % ||T1||/||T2|| : 3.0610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | -0.842104 | | 5 3 | 2 1 | 55 | | -0.401108 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.120938 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.160184 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.086722 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.080650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.190112 Printed all double excitations greater than 0.062108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6845 % Double Excitation Contribution : 5.3155 % ||T1||/||T2|| : 4.2205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.947831 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.069299 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.065531 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.051099 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.046863 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.053875 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.050541 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.065540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.194612 Printed all double excitations greater than 0.046111 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608125 16.547931 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.767952495620506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3711 % Double Excitation Contribution : 9.6289 % ||T1||/||T2|| : 3.0636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | -0.842188 | | 5 3 | 2 1 | 55 | | -0.401096 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.120850 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.160001 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.086636 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.080548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.190127 Printed all double excitations greater than 0.062061 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.805356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5681785969 15.4609260994 2 0.6168230469 16.7846089194 3 0.8061461140 21.9363516372 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.807899201011736 @@ 7 2 -198.759254750963862 @@ 7 3 -198.569931683895447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.2792 % / 1.8017 % ||T1||/||T2|| : 6.8597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.881040 | | 5 3 | 2 1 | 55 | | 0.432556 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.055111 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.060552 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.029526 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.037053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3143 % Double Excitation Contribution (+/-): 0.4910 % / 1.1948 % ||T1||/||T2|| : 7.6369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.973134 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.034514 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.034109 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.028596 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.030286 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.029769 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.026488 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.029420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1929 % Double Excitation Contribution (+/-): 0.4898 % / 1.3173 % ||T1||/||T2|| : 7.3714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.968268 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.033380 | | 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.031396 | | 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.030347 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.027172 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.031394 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | -0.029383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198185 Printed all double excitations greater than 0.026886 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.806146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568179 15.460944 2 0.616826 16.784698 3 0.806149 21.936438 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.569928519471574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.2792 % / 1.8017 % ||T1||/||T2|| : 6.8597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.881041 | | 5 3 | 2 1 | 55 | | 0.432558 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.055111 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.060552 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.029526 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.037053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3143 % Double Excitation Contribution (+/-): 0.4910 % / 1.1948 % ||T1||/||T2|| : 7.6369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.973135 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.034514 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.034109 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.028596 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.030286 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.029769 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.026488 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.029420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1929 % Double Excitation Contribution (+/-): 0.4898 % / 1.3173 % ||T1||/||T2|| : 7.3714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.968268 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.033380 | | 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.031396 | | 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.030347 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.027172 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.031394 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | -0.029383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198185 Printed all double excitations greater than 0.026886 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= 0.616826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568425 15.467625 2 0.616583 16.778066 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= 0.616583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568425 15.467621 2 0.616582 16.778041 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.759496102293809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9468 % Double Excitation Contribution (+/-): 0.2767 % / 1.7766 % ||T1||/||T2|| : 6.9068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.881285 | | 5 3 | 2 1 | 55 | | 0.431997 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.054719 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.059859 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.029120 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.036592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3373 % Double Excitation Contribution (+/-): 0.4841 % / 1.1785 % ||T1||/||T2|| : 7.6906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.973147 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.034331 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.033869 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.028442 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.030053 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.029432 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.026133 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.029058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025789 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568488 15.469333 Converged root to diff. -0.000063 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.807590239503099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9536 % Double Excitation Contribution (+/-): 0.2761 % / 1.7703 % ||T1||/||T2|| : 6.9186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.881363 | | 5 3 | 2 1 | 55 | | 0.431894 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.054620 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.059682 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.029024 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.036482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028610 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.056032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7321829977 19.9237128624 2 0.7344133448 19.9844036949 3 0.8947069529 24.3462146494 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.643894800189031 @@ 8 2 -198.641664453062873 @@ 8 3 -198.481370845034320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9683 % Double Excitation Contribution : 5.0317 % ||T1||/||T2|| : 4.3444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.685745 | | 3 6 | 1 1 | 71 | | 0.685745 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.049319 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.049319 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050486 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194903 Printed all double excitations greater than 0.044863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8132 % Double Excitation Contribution : 5.1868 % ||T1||/||T2|| : 4.2755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.685037 | | 3 6 | 1 1 | 71 | | -0.685037 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.049430 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.049430 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.050342 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194744 Printed all double excitations greater than 0.045549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7136 % Double Excitation Contribution : 99.2864 % ||T1||/||T2|| : 0.0848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.047201 | | 3 6 | 1 1 | 71 | | -0.047201 | | 6 3 | 1 1 | 40 | | -0.034753 | | 7 2 | 1 1 | 25 | | 0.034753 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.581442 | | 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | 0.266093 | | 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | 0.269353 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.581442 | | 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | -0.269353 | | 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | -0.266093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.016895 Printed all double excitations greater than 0.199285 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.894707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.731968 19.917851 2 0.734199 19.978565 3 0.898557 24.450988 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.898557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.731971 19.917948 2 0.734207 19.978793 3 0.898468 24.448567 Converged root to diff. 0.000089 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.477609451937099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0324 % Double Excitation Contribution : 4.9676 % ||T1||/||T2|| : 4.3738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.685985 | | 3 6 | 1 1 | 71 | | 0.685985 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.049001 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.049001 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050261 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194969 Printed all double excitations greater than 0.044576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8937 % Double Excitation Contribution : 5.1063 % ||T1||/||T2|| : 4.3109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.685333 | | 3 6 | 1 1 | 71 | | -0.685333 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.049111 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.049111 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.050120 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194827 Printed all double excitations greater than 0.045194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7036 % Double Excitation Contribution : 99.2964 % ||T1||/||T2|| : 0.0842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.046241 | | 3 6 | 1 1 | 71 | | -0.046241 | | 6 3 | 1 1 | 40 | | -0.035306 | | 7 2 | 1 1 | 25 | | 0.035306 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.580965 | | 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | 0.266663 | | 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | 0.269811 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.580965 | | 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | -0.269811 | | 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | -0.266663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.016777 Printed all double excitations greater than 0.199295 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= 0.734207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.731785 19.912872 2 0.734017 19.973618 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= 0.734017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.731784 19.912862 2 0.734017 19.973608 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.642061199381033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0921 % Double Excitation Contribution : 4.9079 % ||T1||/||T2|| : 4.4017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.686207 | | 3 6 | 1 1 | 71 | | 0.686207 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.048699 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.048699 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050043 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195030 Printed all double excitations greater than 0.044308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9654 % Double Excitation Contribution : 5.0346 % ||T1||/||T2|| : 4.3431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.685597 | | 3 6 | 1 1 | 71 | | -0.685597 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.048829 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.048829 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.049921 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.049921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194900 Printed all double excitations greater than 0.044876 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.731784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.731780 19.912747 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.644297773547692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0921 % Double Excitation Contribution : 4.9079 % ||T1||/||T2|| : 4.4017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.686207 | | 3 6 | 1 1 | 71 | | 0.686207 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.048699 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.048699 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050043 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195030 Printed all double excitations greater than 0.044308 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.059408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7192039683 19.5705355070 2 0.7351011903 20.0031209229 3 0.8989145784 24.4607099654 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.656873829578842 @@ 8 2 -198.640976607569996 @@ 8 3 -198.477163219464131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3018 % Double Excitation Contribution (+/-): 0.4597 % / 1.2385 % ||T1||/||T2|| : 7.6082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.695563 | | 3 6 | 1 1 | 71 | | 0.695563 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.009539 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009539 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.005315 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.005315 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.024970 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.005297 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005297 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.024970 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006958 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006958 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.007861 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.008705 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.007861 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.008705 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025581 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025581 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.006016 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008131 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.008131 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.006016 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006723 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006723 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.011729 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.007702 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.015981 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.006760 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006158 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.006653 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007325 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007313 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008887 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008887 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006653 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007325 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.007702 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006158 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.011729 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008452 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008452 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.021920 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.021122 | | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.015219 | | 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | -0.009074 | | 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | -0.009562 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005929 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005264 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005685 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005438 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.007299 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005598 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006959 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005725 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007471 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005435 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.021920 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.021122 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.015219 | | 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | -0.009562 | | 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | -0.009074 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005929 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.005685 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005264 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.007299 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005438 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006959 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005725 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005598 | | 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005435 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.006880 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.009753 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006241 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.007964 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.011936 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.007311 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.008044 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.005482 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.021329 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008231 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.018537 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007313 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008469 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.015981 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.018535 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.006760 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.006684 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008099 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.016483 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007345 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007311 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.008044 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005482 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.018535 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006684 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008099 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016483 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007345 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.021329 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008231 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.018537 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008469 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006880 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009753 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007964 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011936 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.005213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2314 % Double Excitation Contribution (+/-): 0.5061 % / 1.2625 % ||T1||/||T2|| : 7.4526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.697141 | | 3 6 | 1 1 | 71 | | -0.697141 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.009443 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009443 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.025149 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.005878 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005447 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005878 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.005447 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.025149 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006954 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006954 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | -0.008457 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.009619 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.008457 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.009619 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.025756 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025756 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.006135 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008385 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.008385 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.006135 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007151 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007151 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.014404 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.009262 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.016889 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007477 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.005887 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007274 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007305 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007443 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009041 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009041 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007274 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007305 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.009262 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.005887 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.014404 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008704 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008704 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.021955 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.021103 | | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.006118 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.006142 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005343 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005779 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | 0.005343 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.007743 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005726 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.006098 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005726 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.010823 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.005966 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | 0.010362 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.008871 | | 1 8 6 6 | 8 3 1 1 | 119 113 | (+) 36271 | -0.006628 | | 1 8 6 6 | 8 3 1 1 | 119 113 | (-) 36271 | 0.006281 | | 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | -0.005694 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.021955 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.021103 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.006118 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.006142 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.005779 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.005343 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.005343 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.007743 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006098 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005726 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005726 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.005966 | | 3 5 5 6 | 15 11 2 1 | 111 121 | (-) 58747 | -0.006281 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.008871 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.006950 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.009901 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006361 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.007938 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.012178 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.007275 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007968 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.005480 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.021794 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008325 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.021586 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.007443 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008726 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.016889 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.019073 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.007477 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.006410 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.008224 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.016444 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007341 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007275 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007968 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005480 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.019073 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006410 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008224 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016444 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007341 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.021794 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008325 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.021586 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008726 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006950 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009901 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007938 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.012178 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198224 Printed all double excitations greater than 0.005320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4687 % Double Excitation Contribution (+/-): 0.3550 % / 97.1763 % ||T1||/||T2|| : 0.1591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.078834 | | 3 6 | 1 1 | 71 | | 0.078834 | | 6 3 | 1 1 | 40 | | -0.074433 | | 7 2 | 1 1 | 25 | | -0.074433 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.575536 | | 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | 0.261892 | | 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | 0.266064 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.575536 | | 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | 0.266064 | | 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | 0.261892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.031424 Printed all double excitations greater than 0.197516 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.898915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718967 19.564076 2 0.734883 19.997172 3 0.902725 24.564401 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.902725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718981 19.564480 2 0.734898 19.997598 3 0.902638 24.562019 Converged root to diff. 0.000088 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.473440163829650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3262 % Double Excitation Contribution (+/-): 0.4539 % / 1.2199 % ||T1||/||T2|| : 7.6646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.695657 | | 3 6 | 1 1 | 71 | | 0.695657 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.009516 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009516 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.005311 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.005311 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.024808 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.005255 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005255 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.024808 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006956 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006956 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.007768 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.008616 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.007768 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.008616 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025467 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025467 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005969 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008082 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.008082 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005969 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006684 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006684 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.011595 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.007587 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.015729 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.006740 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006153 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.006625 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007294 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007298 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008855 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008855 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006625 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007294 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.007587 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006153 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.011595 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008441 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008441 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.021764 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.021018 | | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.014855 | | 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | -0.008895 | | 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | -0.009377 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005914 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005247 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005645 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005424 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.007252 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005572 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006874 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005696 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007437 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005414 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.021764 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.021018 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.014855 | | 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | -0.009377 | | 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | -0.008895 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005914 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.005645 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005247 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.007252 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005424 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006874 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005696 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005572 | | 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005414 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.006844 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.009728 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006221 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.007859 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.011811 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.007259 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007986 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.005476 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.021094 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008217 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.018330 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007298 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008456 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.015729 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.018309 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.006740 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.006673 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008086 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.016282 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007333 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007259 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007986 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005476 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.018309 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006673 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008086 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016282 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007333 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.021094 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008217 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.018330 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008456 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006844 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009728 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007859 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011811 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.005175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2571 % Double Excitation Contribution (+/-): 0.4981 % / 1.2448 % ||T1||/||T2|| : 7.5084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.697241 | | 3 6 | 1 1 | 71 | | -0.697241 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.009424 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009424 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.024976 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.005837 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005407 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005837 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.005407 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.024976 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006952 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006952 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | -0.008366 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.009525 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.008366 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.009525 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.025632 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025632 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.006088 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008337 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.008337 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.006088 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007108 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007108 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.014264 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.009140 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.016621 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007453 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.005881 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007241 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007275 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007427 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009007 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009007 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007241 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007275 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.009140 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.005881 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.014264 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008693 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008693 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.021793 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.020992 | | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.005894 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.006128 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005326 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005736 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | 0.005326 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.007686 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005704 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.006010 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005704 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.010408 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.005760 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | 0.010093 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.008711 | | 1 8 6 6 | 8 3 1 1 | 119 113 | (+) 36271 | -0.006462 | | 1 8 6 6 | 8 3 1 1 | 119 113 | (-) 36271 | 0.006163 | | 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | -0.005590 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.021793 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.020992 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.005894 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.006128 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.005736 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.005326 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.005326 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.007686 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006010 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005704 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005704 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.005760 | | 3 5 5 6 | 15 11 2 1 | 111 121 | (-) 58747 | -0.006163 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.008711 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.006913 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.009870 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006338 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.007829 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.012047 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.007225 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007909 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.005473 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.021552 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008311 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.021368 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.007427 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008712 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.016621 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.018841 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.007453 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.006399 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.008210 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.016244 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007329 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007225 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007909 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005473 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.018841 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006399 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008210 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016244 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007329 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.021552 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008311 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.021368 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008712 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006913 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009870 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007829 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.012047 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.005281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4625 % Double Excitation Contribution (+/-): 0.3530 % / 97.1845 % ||T1||/||T2|| : 0.1589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.077355 | | 3 6 | 1 1 | 71 | | 0.077355 | | 6 3 | 1 1 | 40 | | -0.075729 | | 7 2 | 1 1 | 25 | | -0.075729 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.575098 | | 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | 0.262456 | | 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | 0.266518 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.575098 | | 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | 0.266518 | | 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | 0.262456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.031385 Printed all double excitations greater than 0.197522 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= 0.734898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718761 19.558490 2 0.734692 19.991980 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= 0.734692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718761 19.558470 2 0.734691 19.991959 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.641386784602815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3484 % Double Excitation Contribution (+/-): 0.4485 % / 1.2031 % ||T1||/||T2|| : 7.7166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.695737 | | 3 6 | 1 1 | 71 | | 0.695737 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.009494 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009494 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.005308 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.005308 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.024657 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.005212 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005212 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.024657 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006954 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006954 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.007680 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.008528 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.007680 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.008528 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025357 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025357 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005924 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008035 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.008035 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005924 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006647 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006647 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.011472 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.007482 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.015503 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.006722 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006149 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.006597 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007263 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007282 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008823 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008823 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006597 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007263 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.007482 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006149 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.011472 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008432 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008432 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.021620 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.020919 | | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.014545 | | 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | -0.008752 | | 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | -0.009225 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005901 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005231 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005605 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005410 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.007208 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005548 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006789 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005669 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007403 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005394 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.021620 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.020919 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.014545 | | 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | -0.009225 | | 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | -0.008752 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005901 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.005605 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005231 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.007208 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005410 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006789 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005669 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005548 | | 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005394 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.006808 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.009701 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006201 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.007764 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.011697 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.007211 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007931 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.005469 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.020884 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008205 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.018142 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007282 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008445 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.015503 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.018105 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.006722 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.006663 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008072 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.016102 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007321 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007211 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007931 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005469 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.018105 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006663 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008072 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016102 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007321 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.020884 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008205 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.018142 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008445 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006808 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009701 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007764 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011697 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.005141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2803 % Double Excitation Contribution (+/-): 0.4911 % / 1.2286 % ||T1||/||T2|| : 7.5598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.697331 | | 3 6 | 1 1 | 71 | | -0.697331 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.009405 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009405 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.024820 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.005798 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005371 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005798 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.005371 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.024820 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006951 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006951 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | -0.008281 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.009439 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.008281 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.009439 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.025519 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025519 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.006045 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008292 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.008292 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.006045 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007069 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007069 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.014135 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.009027 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.016380 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007430 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.005875 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007211 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007247 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007412 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008975 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.008975 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007211 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007247 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.009027 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.005875 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.014135 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008682 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008682 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.021645 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.020891 | | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.005713 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.006114 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005310 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005695 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | 0.005310 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.007632 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005682 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.005931 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005682 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.010063 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.005535 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | 0.009865 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.008537 | | 1 8 6 6 | 8 3 1 1 | 119 113 | (+) 36271 | -0.006323 | | 1 8 6 6 | 8 3 1 1 | 119 113 | (-) 36271 | 0.006054 | | 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | -0.005501 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.021645 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.020891 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.005713 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.006114 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.005695 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.005310 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.005310 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.007632 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.005931 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005682 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005682 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.005535 | | 3 5 5 6 | 15 11 2 1 | 111 121 | (-) 58747 | -0.006054 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.008537 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.006880 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.009843 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006318 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.007729 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.011927 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.007175 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007854 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.005467 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.021333 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008298 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.021168 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.007412 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008698 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.016380 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.018630 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.007430 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.006388 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.008196 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.016060 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007317 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007175 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007854 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005467 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.018630 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006388 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008196 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016060 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007317 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.021333 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008298 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.021168 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008698 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006880 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009843 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007729 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011927 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.005245 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.718761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718741 19.557947 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.657336457321236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3500 % Double Excitation Contribution (+/-): 0.4481 % / 1.2019 % ||T1||/||T2|| : 7.7205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.695746 | | 3 6 | 1 1 | 71 | | 0.695746 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.009492 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009492 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.005307 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.005307 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.024646 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.005209 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005209 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.024646 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006954 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | -0.006954 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.007673 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.008521 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.007673 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.008521 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025349 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025349 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005920 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008030 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.008030 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005920 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006644 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006644 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.011461 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.007473 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.015484 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.006720 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006148 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.006594 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007261 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007280 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008820 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008820 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006594 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007261 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.007473 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006148 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.011461 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008430 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008430 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.021609 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.020911 | | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.014534 | | 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | -0.008747 | | 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | -0.009220 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005899 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005230 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005601 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005409 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.007206 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005546 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006786 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005666 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007400 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005392 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.021609 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.020911 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.014534 | | 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | -0.009220 | | 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | -0.008747 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005899 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.005601 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005230 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.007206 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005409 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006786 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.005666 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005546 | | 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005392 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.006806 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.009699 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006199 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.007756 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.011687 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.007206 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007925 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.005468 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.020867 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008204 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.018125 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007280 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008443 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.015484 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.018089 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.006720 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.006662 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008071 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.016085 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007320 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007206 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007925 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.005468 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.018089 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006662 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008071 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016085 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007320 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.020867 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008204 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.018125 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008443 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006806 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009699 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007756 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011687 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.005138 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7363054449 Total MP2 energy: -199.3562570561 Total CC2 energy: -199.3607356043 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8660723 | 23.56703 | 190080.903 | 96.38 | | ^1Ag | 2 | 0.9105007 | 24.77598 | 199831.794 | 95.25 | | ^1Ag | 3 | 0.9498741 | 25.84739 | 208473.269 | 96.43 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8220366 | 22.36875 | 180416.184 | 98.95 | | ^3Ag | 2 | 0.8506671 | 23.14783 | 186699.845 | 98.71 | | ^3Ag | 3 | 0.9226911 | 25.10770 | 202507.280 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3635851 | 9.89365 | 79797.713 | 97.03 | | ^1B3u | 2 | 0.7129141 | 19.39938 | 156466.556 | 95.61 | | ^1B3u | 3 | 0.8888974 | 24.18813 | 195090.428 | 94.41 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3075816 | 8.36972 | 67506.350 | 99.06 | | ^3B3u | 2 | 0.6979064 | 18.99100 | 153172.751 | 98.47 | | ^3B3u | 3 | 0.8688076 | 23.64146 | 190681.217 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3635851 | 9.89365 | 79797.713 | 97.03 | | ^1B2u | 2 | 0.7129141 | 19.39938 | 156466.556 | 95.61 | | ^1B2u | 3 | 0.8888974 | 24.18813 | 195090.428 | 94.41 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3075816 | 8.36972 | 67506.350 | 99.06 | | ^3B2u | 2 | 0.6979064 | 18.99100 | 153172.751 | 98.47 | | ^3B2u | 3 | 0.8688076 | 23.64146 | 190681.217 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8660725 | 23.56703 | 190080.935 | 95.99 | | ^1B1g | 2 | 0.8661777 | 23.56989 | 190104.031 | 96.19 | | ^1B1g | 3 | 0.9846732 | 26.79432 | 216110.791 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8506673 | 23.14784 | 186699.896 | 98.71 | | ^3B1g | 2 | 0.8666961 | 23.58400 | 190217.800 | 98.55 | | ^3B1g | 3 | 0.9777548 | 26.60606 | 214592.376 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6996245 | 19.03775 | 153549.835 | 96.19 | | ^1B1u | 2 | 0.7231559 | 19.67807 | 158714.378 | 96.02 | | ^1B1u | 3 | 0.8260857 | 22.47894 | 181304.860 | 96.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5835936 | 15.88039 | 128083.993 | 99.40 | | ^3B1u | 2 | 0.6904099 | 18.78701 | 151527.461 | 98.76 | | ^3B1u | 3 | 0.7110098 | 19.34756 | 156048.613 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6175276 | 16.80378 | 135531.641 | 95.83 | | ^1B2g | 2 | 0.6266981 | 17.05332 | 137544.334 | 95.81 | | ^1B2g | 3 | 0.8018373 | 21.81910 | 175982.951 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5764347 | 15.68559 | 126512.799 | 98.82 | | ^3B2g | 2 | 0.6085866 | 16.56048 | 133569.311 | 98.56 | | ^3B2g | 3 | 0.7983288 | 21.72363 | 175212.913 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6175276 | 16.80378 | 135531.641 | 95.83 | | ^1B3g | 2 | 0.6266981 | 17.05332 | 137544.334 | 95.81 | | ^1B3g | 3 | 0.8018373 | 21.81910 | 175982.951 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5764347 | 15.68559 | 126512.799 | 98.82 | | ^3B3g | 2 | 0.6085866 | 16.56048 | 133569.311 | 98.56 | | ^3B3g | 3 | 0.7983288 | 21.72363 | 175212.913 | 98.52 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7231561 | 19.67808 | 158714.421 | 96.03 | | ^1Au | 2 | 0.7256055 | 19.74473 | 159251.990 | 96.16 | | ^1Au | 3 | 1.1277999 | 30.68900 | 247523.460 | 94.38 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7110109 | 19.34759 | 156048.850 | 98.62 | | ^3Au | 2 | 0.7261077 | 19.75839 | 159362.210 | 98.52 | | ^3Au | 3 | 1.1207166 | 30.49625 | 245968.862 | 97.85 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4946632755 2 ^1Ag -198.4502349505 3 ^1Ag -198.4108614925 1 ^3Ag -198.5386989790 2 ^3Ag -198.5100685111 3 ^3Ag -198.4380445387 1 ^1B3u -198.9971504683 2 ^1B3u -198.6478215149 3 ^1B3u -198.4718382008 1 ^3B3u -199.0531540395 2 ^3B3u -198.6628291933 3 ^3B3u -198.4919280470 1 ^1B2u -198.9971504683 2 ^1B2u -198.6478215149 3 ^1B2u -198.4718382008 1 ^3B2u -199.0531540395 2 ^3B2u -198.6628291933 3 ^3B2u -198.4919280470 1 ^1B1g -198.4946631327 2 ^1B1g -198.4945578981 3 ^1B1g -198.3760623784 1 ^3B1g -198.5100682777 2 ^3B1g -198.4940395287 3 ^3B1g -198.3829807857 1 ^1B1u -198.6611110700 2 ^1B1u -198.6375796820 3 ^1B1u -198.5346498716 1 ^3B1u -198.7771419873 2 ^3B1u -198.6703256850 3 ^3B1u -198.6497257989 1 ^1B2g -198.7432080069 2 ^1B2g -198.7340375007 3 ^1B2g -198.5588982725 1 ^3B2g -198.7843008722 2 ^3B2g -198.7521490379 3 ^3B2g -198.5624068235 1 ^1B3g -198.7432080069 2 ^1B3g -198.7340375007 3 ^1B3g -198.5588982725 1 ^3B3g -198.7843008722 2 ^3B3g -198.7521490379 3 ^3B3g -198.5624068235 1 ^1Au -198.6375794873 2 ^1Au -198.6351301413 3 ^1Au -198.2329357253 1 ^3Au -198.6497247194 2 ^3Au -198.6346279402 3 ^3Au -198.2400189968 Total SCF energy: -198.7363054449 Total RSTAR energy: -199.3607356043 Total CCSD energy: -199.3592397833 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8709813 | 23.70061 | 191158.292 | 93.87 | | ^1Ag | 2 | 0.9143087 | 24.87960 | 200667.559 | 77.32 | | ^1Ag | 3 | 0.9331508 | 25.39232 | 204802.919 | 9.69 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8251323 | 22.45299 | 181095.608 | 99.08 | | ^3Ag | 2 | 0.8568905 | 23.31718 | 188065.731 | 98.89 | | ^3Ag | 3 | 0.9246850 | 25.16196 | 202944.898 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3632783 | 9.88531 | 79730.368 | 96.49 | | ^1B3u | 2 | 0.7227360 | 19.66665 | 158622.209 | 95.73 | | ^1B3u | 3 | 0.8997707 | 24.48401 | 197476.846 | 94.11 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3051999 | 8.30491 | 66983.632 | 98.97 | | ^3B3u | 2 | 0.7061684 | 19.21582 | 154986.039 | 98.63 | | ^3B3u | 3 | 0.8780616 | 23.89327 | 192712.243 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3632783 | 9.88531 | 79730.368 | 96.49 | | ^1B2u | 2 | 0.7227360 | 19.66665 | 158622.209 | 95.73 | | ^1B2u | 3 | 0.8997707 | 24.48401 | 197476.846 | 94.11 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3051999 | 8.30491 | 66983.632 | 98.97 | | ^3B2u | 2 | 0.7061684 | 19.21582 | 154986.039 | 98.63 | | ^3B2u | 3 | 0.8780616 | 23.89327 | 192712.243 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8709812 | 23.70061 | 191158.284 | 92.36 | | ^1B1g | 2 | 0.8741782 | 23.78760 | 191859.929 | 96.46 | | ^1B1g | 3 | 0.9331514 | 25.39234 | 204803.058 | 6.52 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8568911 | 23.31719 | 188065.856 | 98.89 | | ^3B1g | 2 | 0.8693344 | 23.65579 | 190796.852 | 95.90 | | ^3B1g | 3 | 0.9097318 | 24.75506 | 199663.053 | 40.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7062475 | 19.21797 | 155003.411 | 96.16 | | ^1B1u | 2 | 0.7310719 | 19.89348 | 160451.729 | 96.20 | | ^1B1u | 3 | 0.8343862 | 22.70480 | 183126.599 | 95.84 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5742207 | 15.62534 | 126026.886 | 99.31 | | ^3B1u | 2 | 0.6952005 | 18.91737 | 152578.869 | 98.89 | | ^3B1u | 3 | 0.7177808 | 19.53181 | 157534.674 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6141607 | 16.71216 | 134792.700 | 93.41 | | ^1B2g | 2 | 0.6302544 | 17.15009 | 138324.851 | 95.82 | | ^1B2g | 3 | 0.8105457 | 22.05607 | 177894.218 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5719154 | 15.56261 | 125520.914 | 98.53 | | ^3B2g | 2 | 0.6160351 | 16.76317 | 135204.079 | 98.73 | | ^3B2g | 3 | 0.8053562 | 21.91486 | 176755.245 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6141607 | 16.71216 | 134792.700 | 93.41 | | ^1B3g | 2 | 0.6302544 | 17.15009 | 138324.851 | 95.82 | | ^1B3g | 3 | 0.8105457 | 22.05607 | 177894.218 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5719154 | 15.56261 | 125520.914 | 98.53 | | ^3B3g | 2 | 0.6160351 | 16.76317 | 135204.079 | 98.73 | | ^3B3g | 3 | 0.8053562 | 21.91486 | 176755.245 | 98.66 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7310722 | 19.89349 | 160451.794 | 96.20 | | ^1Au | 2 | 0.7335032 | 19.95964 | 160985.347 | 96.28 | | ^1Au | 3 | 1.0560316 | 28.73608 | 231772.135 | 1.86 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7177811 | 19.53182 | 157534.743 | 98.77 | | ^3Au | 2 | 0.7338974 | 19.97036 | 161071.855 | 98.70 | | ^3Au | 3 | 1.0594076 | 28.82795 | 232513.080 | 9.50 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4882585083 2 ^1Ag -198.4449311002 3 ^1Ag -198.4260890161 1 ^3Ag -198.5341074709 2 ^3Ag -198.5023492558 3 ^3Ag -198.4345547823 1 ^1B3u -198.9959614926 2 ^1B3u -198.6365038151 3 ^1B3u -198.4594690608 1 ^3B3u -199.0540398961 2 ^3B3u -198.6530714254 3 ^3B3u -198.4811781874 1 ^1B2u -198.9959614926 2 ^1B2u -198.6365038151 3 ^1B2u -198.4594690608 1 ^3B2u -199.0540398961 2 ^3B2u -198.6530714254 3 ^3B2u -198.4811781874 1 ^1B1g -198.4882585487 2 ^1B1g -198.4850616187 3 ^1B1g -198.4260883797 1 ^3B1g -198.5023486853 2 ^3B1g -198.4899053538 3 ^3B1g -198.4495079672 1 ^1B1u -198.6529922709 2 ^1B1u -198.6281679064 3 ^1B1u -198.5248535977 1 ^3B1u -198.7850190368 2 ^3B1u -198.6640392969 3 ^3B1u -198.6414589895 1 ^1B2g -198.7450790482 2 ^1B2g -198.7289853803 3 ^1B2g -198.5486940780 1 ^3B2g -198.7873244146 2 ^3B2g -198.7432046643 3 ^3B2g -198.5538836236 1 ^1B3g -198.7450790482 2 ^1B3g -198.7289853803 3 ^1B3g -198.5486940780 1 ^3B3g -198.7873244146 2 ^3B3g -198.7432046643 3 ^3B3g -198.5538836236 1 ^1Au -198.6281676111 2 ^1Au -198.6257365661 3 ^1Au -198.3032082244 1 ^3Au -198.6414586743 2 ^3Au -198.6253424045 3 ^3Au -198.2998322296 Total SCF energy: -198.7363054449 Total RSTAR energy: -199.3592397833 Total CC3 energy: -199.3760777979 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7480470 | 20.35539 | 164177.331 | 1.74 | | ^1Ag | 2 | 0.7679991 | 20.89832 | 168556.309 | 3.26 | | ^1Ag | 3 | 0.8756690 | 23.82816 | 192187.121 | 95.12 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8272649 | 22.51102 | 181563.654 | 98.83 | | ^3Ag | 2 | 0.8581817 | 23.35231 | 188349.116 | 98.58 | | ^3Ag | 3 | 0.9232487 | 25.12287 | 202629.659 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3623971 | 9.86133 | 79536.975 | 95.80 | | ^1B3u | 2 | 0.7212844 | 19.62715 | 158303.635 | 94.23 | | ^1B3u | 3 | 0.8955965 | 24.37042 | 196560.705 | 91.29 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3049276 | 8.29750 | 66923.878 | 98.77 | | ^3B3u | 2 | 0.7052818 | 19.19169 | 154791.464 | 98.13 | | ^3B3u | 3 | 0.8746048 | 23.79921 | 191953.559 | 97.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3623971 | 9.86133 | 79536.975 | 95.80 | | ^1B2u | 2 | 0.7212844 | 19.62715 | 158303.635 | 94.23 | | ^1B2u | 3 | 0.8955965 | 24.37042 | 196560.705 | 91.29 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3049276 | 8.29750 | 66923.878 | 98.77 | | ^3B2u | 2 | 0.7052818 | 19.19169 | 154791.464 | 98.13 | | ^3B2u | 3 | 0.8746048 | 23.79921 | 191953.559 | 97.00 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7480470 | 20.35540 | 164177.347 | 1.14 | | ^1B1g | 2 | 0.8750835 | 23.81223 | 192058.617 | 95.46 | | ^1B1g | 3 | 0.8756691 | 23.82817 | 192187.144 | 94.15 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7162466 | 19.49006 | 157197.952 | 2.94 | | ^3B1g | 2 | 0.8581860 | 23.35243 | 188350.049 | 98.58 | | ^3B1g | 3 | 0.8761464 | 23.84116 | 192291.904 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7065317 | 19.22571 | 155065.793 | 95.20 | | ^1B1u | 2 | 0.7317827 | 19.91282 | 160607.744 | 95.09 | | ^1B1u | 3 | 0.8297023 | 22.57735 | 182098.601 | 94.46 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5749589 | 15.64543 | 126188.886 | 99.21 | | ^3B1u | 2 | 0.6968947 | 18.96347 | 152950.706 | 98.54 | | ^3B1u | 3 | 0.7187420 | 19.55796 | 157745.634 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6081253 | 16.54793 | 133468.075 | 90.37 | | ^1B2g | 2 | 0.6298597 | 17.13936 | 138238.234 | 94.68 | | ^1B2g | 3 | 0.8107000 | 22.06027 | 177928.077 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5684876 | 15.46933 | 124768.596 | 97.95 | | ^3B2g | 2 | 0.6165817 | 16.77804 | 135324.039 | 98.34 | | ^3B2g | 3 | 0.8061493 | 21.93644 | 176929.314 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6081253 | 16.54793 | 133468.075 | 90.37 | | ^1B3g | 2 | 0.6298597 | 17.13936 | 138238.234 | 94.68 | | ^1B3g | 3 | 0.8107000 | 22.06027 | 177928.077 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5684876 | 15.46933 | 124768.596 | 97.95 | | ^3B3g | 2 | 0.6165817 | 16.77804 | 135324.039 | 98.34 | | ^3B3g | 3 | 0.8061493 | 21.93644 | 176929.314 | 98.19 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7317800 | 19.91275 | 160607.150 | 95.09 | | ^1Au | 2 | 0.7340166 | 19.97361 | 161098.021 | 94.97 | | ^1Au | 3 | 0.8984683 | 24.44857 | 197191.007 | 0.70 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7187413 | 19.55795 | 157745.489 | 98.35 | | ^3Au | 2 | 0.7346910 | 19.99196 | 161246.038 | 98.28 | | ^3Au | 3 | 0.9026376 | 24.56202 | 198106.060 | 2.46 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.6280308283 2 ^1Ag -198.6080787359 3 ^1Ag -198.5004088341 1 ^3Ag -198.5488129118 2 ^3Ag -198.5178960714 3 ^3Ag -198.4528291306 1 ^1B3u -199.0136806737 2 ^1B3u -198.6547933585 3 ^1B3u -198.4804813189 1 ^3B3u -199.0711501698 2 ^3B3u -198.6707959870 3 ^3B3u -198.5014730219 1 ^1B2u -199.0136806737 2 ^1B2u -198.6547933585 3 ^1B2u -198.4804813189 1 ^3B2u -199.0711501698 2 ^3B2u -198.6707959870 3 ^3B2u -198.5014730219 1 ^1B1g -198.6280307580 2 ^1B1g -198.5009943404 3 ^1B1g -198.5004087284 1 ^3B1g -198.6598312214 2 ^3B1g -198.5178918226 3 ^3B1g -198.4999314109 1 ^1B1u -198.6695460539 2 ^1B1u -198.6442950633 3 ^1B1u -198.5463755159 1 ^3B1u -198.8011189218 2 ^3B1u -198.6791830976 3 ^3B1u -198.6573357980 1 ^1B2g -198.7679524956 2 ^1B2g -198.7462180551 3 ^1B2g -198.5653778216 1 ^3B2g -198.8075902395 2 ^3B2g -198.7594961023 3 ^3B2g -198.5699285195 1 ^1B3g -198.7679524956 2 ^1B3g -198.7462180551 3 ^1B3g -198.5653778216 1 ^3B3g -198.8075902395 2 ^3B3g -198.7594961023 3 ^3B3g -198.5699285195 1 ^1Au -198.6442977735 2 ^1Au -198.6420611994 3 ^1Au -198.4776094519 1 ^3Au -198.6573364573 2 ^3Au -198.6413867846 3 ^3Au -198.4734401638 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 139202.448 34949.689 Date and time (Linux) : Thu Jan 23 05:44:03 2020 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 38 hours 40 minutes 6 seconds Total wall time used in DALTON: 9 hours 42 minutes 31 seconds Date and time (Linux) : Thu Jan 23 05:44:03 2020 Host name : nazare014.cluster