************************************************************************ *************** 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 20:05:06 2020 Host name : nazare092.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.95000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000 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: 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.602771 0.000000 1.000000 0.000000 IC 9.602771 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 52628.46 MHz ( 1.755496 cm-1) @ Nuclear repulsion energy : 42.631578947368 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 2.60 seconds Total CPU time used in HERMIT: 2.81 seconds Total wall time used in HERMIT: 0.72 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 -26.404829 -2.061090 -0.736824 Huckel EHT eigenvalues for symmetry : 2 -0.876919 Huckel EHT eigenvalues for symmetry : 3 -0.876919 Huckel EHT eigenvalues for symmetry : 5 -26.403944 -1.343428 -0.420285 Huckel EHT eigenvalues for symmetry : 6 -0.583081 Huckel EHT eigenvalues for symmetry : 7 -0.583081 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:05:06 2020 Host name : nazare092.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.25 seconds WALL time used in FORMSUP is 0.25 seconds @ 1 -198.123504949 4.05D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989906 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.524557483 9.28D-01 -4.01D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.984881 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.551311361 2.28D-01 -2.68D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992151 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.553600297 5.97D-02 -2.29D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989744 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.553765502 7.05D-03 -1.65D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990285 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.553767950 7.66D-04 -2.45D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990231 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.553767983 8.61D-05 -3.36D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990235 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.553767984 9.50D-06 -5.05D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990235 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.553767984 9.03D-07 -5.17D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.553767983859 9.03D-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 -26.38150258 -2.16449631 -0.92774043 0.46394725 0.61442277 1.34799069 1.86653033 2.03821150 2.73175606 4.14889835 4.83529663 5.09685119 5.16341732 5.38276364 7.13050211 11.01155138 11.09662673 11.74848559 11.83355345 14.58348965 14.85159348 15.25125799 15.67431912 2 B3u -0.98273533 0.53212016 1.64237528 2.06915807 4.17601295 4.32692197 5.11272420 5.85305231 11.18424171 11.79519602 14.42446131 14.90274095 15.06814940 16.51420889 31.49818456 33.90000542 3 B2u -0.98273533 0.53212016 1.64237528 2.06915807 4.17601295 4.32692197 5.11272420 5.85305231 11.18424171 11.79519602 14.42446131 14.90274095 15.06814940 16.51420889 31.49818456 33.90000542 4 B1g 1.34799069 4.14889835 5.16341732 11.09662673 11.74848559 14.85159348 15.25125799 31.13517319 5 B1u -26.38040669 -1.34531957 0.39757066 0.82928348 1.00977177 1.87494520 1.92639380 2.51887128 3.98694195 4.77953470 5.37009505 5.47930074 5.75856960 6.82348693 8.65678575 11.44410251 12.02268450 12.92243115 14.24943790 15.29302301 15.32336581 15.67566603 6 B2g -0.52765442 0.68495277 2.17427731 2.61356239 4.79510888 5.12871986 5.60605727 7.37921909 12.75217001 13.75392770 14.46359550 15.29861399 15.71547449 18.31313061 31.64019617 34.70226102 7 B3g -0.52765442 0.68495277 2.17427731 2.61356239 4.79510888 5.12871986 5.60605727 7.37921909 12.75217001 13.75392770 14.46359550 15.29861399 15.71547449 18.31313061 31.64019617 34.70226102 8 Au 1.87494520 5.37009505 5.75856960 12.02268450 14.24943790 15.29302301 15.67566603 31.47762342 E(LUMO) : 0.39757066 au (symmetry 5) - E(HOMO) : -0.52765442 au (symmetry 6) ------------------------------------------ gap : 0.92522509 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.645 0.350 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.553767983859 @ Nuclear repulsion: 42.631578947368 @ Electronic energy: -241.185346931227 @ Final gradient norm: 0.000000902807 Date and time (Linux) : Wed Jan 22 20:05:07 2020 Host name : nazare092.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 0.7085 -0.0094 0.0031 0.0870 -0.0141 0.0000 0.1701 2 F :s 0.0066 0.6157 0.2521 0.0671 -0.0252 0.0000 0.9643 3 F :s -0.0002 0.0080 -0.0278 -0.8683 0.2132 -0.0000 -1.8069 4 F :s -0.0020 -0.0416 0.0388 0.0735 -0.0154 0.0000 1.7668 5 F :s -0.0023 -0.0919 0.1908 3.0336 -0.3436 0.0000 2.9277 6 F :pz -0.0093 -0.2536 0.6605 -0.1532 -0.1478 0.0000 -0.1648 7 F :pz 0.0047 -0.0125 -0.0026 0.1364 0.4479 0.0000 -0.6070 8 F :pz 0.0049 0.0595 -0.0250 -0.6393 -2.2409 -0.0000 2.9907 9 F :pz 0.0021 0.0513 -0.0641 0.2387 1.5481 -0.0000 -0.9577 10 F :dxx -0.0006 0.0002 0.0014 -0.0312 0.0042 -0.0048 -0.0609 11 F :dyy -0.0006 0.0002 0.0014 -0.0312 0.0042 0.0048 -0.0609 12 F :dzz -0.0001 0.0034 -0.0035 -0.0330 0.0083 0.0000 -0.0508 13 F :dxx 0.0008 -0.0041 0.0020 -0.0590 0.0078 -0.0254 -0.1377 14 F :dyy 0.0008 -0.0041 0.0020 -0.0590 0.0078 0.0254 -0.1377 15 F :dzz -0.0011 0.0129 -0.0156 -0.0648 0.0472 -0.0000 -0.1441 16 F :dxx -0.0001 0.0003 -0.0104 -0.5734 0.1561 -0.3176 -1.1638 17 F :dyy -0.0001 0.0003 -0.0104 -0.5734 0.1561 0.3176 -1.1638 18 F :dzz 0.0002 0.0116 -0.0287 -0.5775 0.1056 -0.0000 -0.7077 19 F :fxxz -0.0002 0.0004 -0.0005 0.0037 0.0122 0.0010 -0.0131 20 F :fyyz -0.0002 0.0004 -0.0005 0.0037 0.0122 -0.0010 -0.0131 21 F :fzzz -0.0002 -0.0014 0.0015 0.0030 0.0103 0.0000 -0.0138 22 F :fxxz -0.0001 -0.0018 -0.0026 0.0619 0.2362 0.0022 -0.3089 23 F :fyyz -0.0001 -0.0018 -0.0026 0.0619 0.2362 -0.0022 -0.3089 24 F :fzzz -0.0003 -0.0070 0.0028 0.0668 0.2378 0.0000 -0.3330 25 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 0.0064 -0.0181 26 F :g500 -0.0003 0.0006 -0.0002 -0.0205 0.0029 -0.0000 -0.0363 27 F :g500 -0.0001 0.0001 -0.0001 -0.0217 0.0074 0.0062 -0.0513 28 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 -0.0064 -0.0181 29 F :g500 -0.0001 0.0001 -0.0001 -0.0217 0.0074 -0.0062 -0.0513 30 F :g500 0.0001 0.0005 -0.0005 -0.0106 0.0019 0.0000 -0.0203 Orbital 8 9 10 11 12 13 1 F :s -0.1533 -0.0474 0.0000 0.2516 0.3189 0.0000 2 F :s -0.9159 -0.2560 0.0000 0.6942 0.6124 0.0000 3 F :s 1.4075 0.6189 -0.0000 -3.5889 -4.3080 -0.0000 4 F :s -1.9033 -2.6028 0.0000 5.5653 7.4047 0.0000 5 F :s -1.9576 0.3408 0.0000 2.0939 2.0019 0.0000 6 F :pz -0.4726 0.2077 0.0000 -0.2123 -0.0945 0.0000 7 F :pz -0.9767 1.8517 0.0000 -0.4263 0.4138 -0.0000 8 F :pz 4.6997 -6.4164 -0.0000 3.6674 -3.0956 -0.0000 9 F :pz -0.8540 0.0496 -0.0000 -0.6192 0.4671 -0.0000 10 F :dxx 0.0469 0.0198 0.0141 -0.0762 -0.1522 0.0711 11 F :dyy 0.0469 0.0198 -0.0141 -0.0762 -0.1522 -0.0711 12 F :dzz 0.0536 0.0082 -0.0000 -0.1594 -0.1030 0.0000 13 F :dxx 0.0965 0.0178 0.0031 -0.2325 -0.3356 0.0180 14 F :dyy 0.0965 0.0178 -0.0031 -0.2325 -0.3356 -0.0180 15 F :dzz 0.0848 0.1053 -0.0000 -0.4417 -0.2712 -0.0000 16 F :dxx 0.6232 -0.1755 -0.1151 -1.1575 -0.9656 -0.2053 17 F :dyy 0.6232 -0.1755 0.1151 -1.1575 -0.9656 0.2053 18 F :dzz 1.0300 1.0696 -0.0000 -0.6891 -1.3686 -0.0000 19 F :fxxz -0.0244 0.0148 0.0248 -0.0376 0.0409 -0.0109 20 F :fyyz -0.0244 0.0148 -0.0248 -0.0376 0.0409 0.0109 21 F :fzzz -0.0210 0.0260 0.0000 -0.0247 0.0310 0.0000 22 F :fxxz -0.4822 0.7824 -0.3066 -0.5028 0.4255 0.0852 23 F :fyyz -0.4822 0.7824 0.3066 -0.5028 0.4255 -0.0852 24 F :fzzz -0.5141 0.7409 0.0000 -0.4788 0.4807 0.0000 25 F :g500 0.0186 0.0136 0.0113 -0.0218 -0.0581 0.0458 26 F :g500 0.0371 0.0272 -0.0000 -0.0435 -0.1162 -0.0000 27 F :g500 0.0269 0.0017 0.0092 -0.1098 -0.0811 0.0561 28 F :g500 0.0186 0.0136 -0.0113 -0.0218 -0.0581 -0.0458 29 F :g500 0.0269 0.0017 -0.0092 -0.1098 -0.0811 -0.0561 30 F :g500 0.0158 -0.0102 -0.0000 -0.0632 -0.0302 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6715 -0.2809 0.1563 -0.7027 -0.0000 0.3269 0.5524 2 F :px -0.0017 0.4830 -0.1176 -1.6084 0.0000 -0.1209 -1.2680 3 F :px -0.0059 -2.2979 0.6145 6.8743 0.0000 0.8503 6.8245 4 F :px -0.0573 1.0300 -0.1535 -0.6554 0.0000 -0.1723 -0.6536 5 F :dxz -0.0047 0.0030 0.0116 0.0036 -0.0000 0.0906 -0.0316 6 F :dxz -0.0121 0.0100 0.0664 0.0016 0.0000 0.0420 -0.0525 7 F :dxz -0.0175 0.0129 0.6706 0.0698 0.0000 -0.3868 0.1125 8 F :fxxx -0.0002 0.0126 -0.0010 -0.0322 0.0135 -0.0176 -0.0703 9 F :fxyy -0.0002 0.0126 -0.0010 -0.0322 -0.0405 -0.0176 -0.0703 10 F :fxzz 0.0021 0.0100 -0.0042 -0.0317 -0.0000 -0.0056 -0.0726 11 F :fxxx -0.0011 0.2420 -0.0550 -0.7545 -0.1416 -0.1040 -1.0512 12 F :fxyy -0.0011 0.2420 -0.0550 -0.7545 0.4249 -0.1040 -1.0512 13 F :fxzz 0.0051 0.2382 -0.0425 -0.7593 0.0000 -0.3793 -0.9251 14 F :g500 -0.0003 -0.0005 -0.0148 0.0010 0.0027 0.0650 -0.0166 15 F :g500 -0.0003 -0.0005 -0.0148 0.0010 -0.0082 0.0650 -0.0166 16 F :g500 -0.0014 0.0008 -0.0104 0.0009 -0.0000 0.0530 -0.0188 Orbital 8 9 10 11 1 F :px 0.0135 0.0000 -1.1370 5.1169 2 F :px 0.2410 -0.0000 0.4903 -2.4402 3 F :px -0.5277 -0.0000 1.5262 -5.5351 4 F :px -0.0149 -0.0000 0.1989 -1.0513 5 F :dxz -0.1186 0.0000 0.0383 0.0117 6 F :dxz 0.0127 -0.0000 -0.1279 -0.4101 7 F :dxz 0.4763 0.0000 -0.1276 -0.0341 8 F :fxxx -0.0069 0.0008 -0.0701 0.0120 9 F :fxyy -0.0069 -0.0023 -0.0701 0.0120 10 F :fxzz 0.0415 0.0000 0.1536 0.1472 11 F :fxxx 0.2096 -0.0140 -0.1454 0.5509 12 F :fxyy 0.2096 0.0419 -0.1454 0.5509 13 F :fxzz -0.3305 0.0000 -0.2068 0.4894 14 F :g500 -0.0747 -0.1378 0.1700 0.0783 15 F :g500 -0.0747 0.4133 0.1700 0.0783 16 F :g500 -0.0970 0.0000 -0.1369 0.0301 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6715 -0.2809 0.1563 -0.7027 -0.0000 0.3269 0.5524 2 F :py -0.0017 0.4830 -0.1176 -1.6084 0.0000 -0.1209 -1.2680 3 F :py -0.0059 -2.2979 0.6145 6.8743 0.0000 0.8503 6.8245 4 F :py -0.0573 1.0300 -0.1535 -0.6554 0.0000 -0.1723 -0.6536 5 F :dyz -0.0047 0.0030 0.0116 0.0036 -0.0000 0.0906 -0.0316 6 F :dyz -0.0121 0.0100 0.0664 0.0016 0.0000 0.0420 -0.0525 7 F :dyz -0.0175 0.0129 0.6706 0.0698 0.0000 -0.3868 0.1125 8 F :fxxy -0.0002 0.0126 -0.0010 -0.0322 -0.0405 -0.0176 -0.0703 9 F :fyyy -0.0002 0.0126 -0.0010 -0.0322 0.0135 -0.0176 -0.0703 10 F :fyzz 0.0021 0.0100 -0.0042 -0.0317 -0.0000 -0.0056 -0.0726 11 F :fxxy -0.0011 0.2420 -0.0550 -0.7545 0.4249 -0.1040 -1.0512 12 F :fyyy -0.0011 0.2420 -0.0550 -0.7545 -0.1416 -0.1040 -1.0512 13 F :fyzz 0.0051 0.2382 -0.0425 -0.7593 0.0000 -0.3793 -0.9251 14 F :g500 -0.0003 -0.0005 -0.0148 0.0010 -0.0082 0.0650 -0.0166 15 F :g500 -0.0003 -0.0005 -0.0148 0.0010 0.0027 0.0650 -0.0166 16 F :g500 -0.0014 0.0008 -0.0104 0.0009 -0.0000 0.0530 -0.0188 Orbital 8 9 10 11 1 F :py 0.0135 0.0000 -1.1370 5.1169 2 F :py 0.2410 -0.0000 0.4903 -2.4402 3 F :py -0.5277 -0.0000 1.5262 -5.5351 4 F :py -0.0149 -0.0000 0.1989 -1.0513 5 F :dyz -0.1186 0.0000 0.0383 0.0117 6 F :dyz 0.0127 -0.0000 -0.1279 -0.4101 7 F :dyz 0.4763 -0.0000 -0.1276 -0.0341 8 F :fxxy -0.0069 -0.0023 -0.0701 0.0120 9 F :fyyy -0.0069 0.0008 -0.0701 0.0120 10 F :fyzz 0.0415 0.0000 0.1536 0.1472 11 F :fxxy 0.2096 0.0419 -0.1454 0.5509 12 F :fyyy 0.2096 -0.0140 -0.1454 0.5509 13 F :fyzz -0.3305 0.0000 -0.2068 0.4894 14 F :g500 -0.0747 0.4133 0.1700 0.0783 15 F :g500 -0.0747 -0.1378 0.1700 0.0783 16 F :g500 -0.0970 0.0000 -0.1369 0.0301 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0097 -0.0282 0.1423 -0.0137 0.0000 -0.1778 -0.0417 2 F :dxy 0.0508 -0.0062 0.0359 -0.1705 -0.0000 3.9465 0.7086 3 F :dxy 0.6353 0.2303 -0.4106 0.0321 -0.0000 0.1018 -0.0140 4 F :fxyz -0.0021 -0.0496 -0.0217 -0.1053 0.0000 -0.1382 0.8020 5 F :fxyz -0.0044 0.6132 0.1705 0.1200 0.0000 0.0463 -0.3172 6 F :g500 -0.0127 -0.0226 0.0916 -0.0580 -0.2027 -0.5039 -0.1024 7 F :g500 -0.0127 -0.0226 0.0916 -0.0580 0.2027 -0.5039 -0.1024 8 F :g500 -0.0123 -0.0184 0.1121 0.4264 0.0000 -0.4724 -0.0252 Orbital 8 1 F :dxy -3.7810 2 F :dxy 15.3070 3 F :dxy -0.4234 5 F :fxyz 0.0142 6 F :g500 -1.6346 7 F :g500 -1.6346 8 F :g500 -1.6320 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7086 -0.0035 0.0035 -0.0467 0.0960 0.0000 0.0851 2 F :s 0.0063 0.6741 -0.2570 -0.4034 0.0444 0.0000 0.3904 3 F :s 0.0004 0.0045 0.2613 0.2400 -1.5051 0.0000 0.1349 4 F :s -0.0025 0.0210 -0.8689 1.4176 -1.2160 -0.0000 -5.3131 5 F :s -0.0027 0.0584 -5.1030 -1.9610 16.6574 0.0000 -2.7689 6 F :pz -0.0097 0.2272 0.1318 0.7601 0.2294 -0.0000 0.7284 7 F :pz 0.0059 -0.0023 -0.0775 0.1105 0.0033 -0.0000 -0.7261 8 F :pz 0.0041 -0.0436 1.3625 -1.2809 -0.6747 0.0000 7.6276 9 F :pz 0.0024 -0.0337 2.7330 -0.3393 -4.5924 -0.0000 1.7178 10 F :dxx -0.0005 0.0024 0.0023 0.0078 -0.0428 -0.0014 -0.0083 11 F :dyy -0.0005 0.0024 0.0023 0.0078 -0.0428 0.0014 -0.0083 12 F :dzz -0.0002 -0.0000 -0.0140 0.0316 -0.0276 -0.0000 -0.0821 13 F :dxx 0.0007 0.0009 0.0036 0.0234 -0.1023 -0.0408 -0.0393 14 F :dyy 0.0007 0.0009 0.0036 0.0234 -0.1023 0.0408 -0.0393 15 F :dzz -0.0005 -0.0027 0.0805 -0.0246 -0.1416 0.0000 0.2301 16 F :dxx 0.0002 0.0065 0.2025 0.2440 -1.3684 -0.4666 -0.1169 17 F :dyy 0.0002 0.0065 0.2025 0.2440 -1.3684 0.4666 -0.1169 18 F :dzz 0.0002 -0.0014 -0.4171 0.9287 -0.9205 -0.0000 -2.9229 22 F :fxxz -0.0001 0.0019 -0.0504 0.0540 0.0333 0.0076 -0.3565 23 F :fyyz -0.0001 0.0019 -0.0504 0.0540 0.0333 -0.0076 -0.3565 24 F :fzzz 0.0000 0.0028 0.0380 -0.0323 -0.0345 0.0000 -0.0081 25 F :g500 -0.0001 0.0004 0.0037 0.0015 -0.0166 0.0097 0.0053 26 F :g500 -0.0002 0.0007 0.0074 0.0029 -0.0333 0.0000 0.0106 27 F :g500 -0.0001 0.0006 -0.0028 0.0119 -0.0254 0.0071 -0.0265 28 F :g500 -0.0001 0.0004 0.0037 0.0015 -0.0166 -0.0097 0.0053 29 F :g500 -0.0001 0.0006 -0.0028 0.0119 -0.0254 -0.0071 -0.0265 30 F :g500 -0.0001 0.0002 -0.0137 0.0183 -0.0052 -0.0000 -0.0637 Orbital 8 9 10 11 12 1 F :s 0.2238 0.0769 0.0090 0.0000 0.3925 2 F :s 1.3240 0.3150 0.0591 -0.0000 0.8405 3 F :s -3.2369 1.1265 -1.8787 -0.0000 -7.1363 4 F :s 2.2865 -15.3703 -0.5645 0.0000 10.3296 5 F :s 16.5080 -5.0569 4.5222 -0.0000 11.9709 6 F :pz -0.0343 -0.2630 0.5848 0.0000 -0.1089 7 F :pz 0.0299 -6.2727 -4.5171 0.0000 -0.0837 8 F :pz -1.8283 36.4316 17.7655 -0.0000 -1.3482 9 F :pz -3.5966 2.0572 -1.3757 0.0000 -2.0862 10 F :dxx -0.0851 0.0097 -0.0162 -0.0817 -0.1721 11 F :dyy -0.0851 0.0097 -0.0162 0.0817 -0.1721 12 F :dzz -0.0564 -0.1445 0.0029 0.0000 -0.1820 13 F :dxx -0.2332 -0.0507 -0.0987 -0.0050 -0.5422 14 F :dyy -0.2332 -0.0507 -0.0987 0.0050 -0.5422 15 F :dzz -0.2828 0.6960 -0.2390 -0.0000 -0.5786 16 F :dxx -2.4136 -0.3218 -1.3005 0.3300 -2.5925 17 F :dyy -2.4136 -0.3218 -1.3005 -0.3300 -2.5925 18 F :dzz -1.2130 -6.6275 -2.1528 0.0000 -1.8505 19 F :fxxz 0.0024 -0.0644 -0.0661 0.0044 0.0105 20 F :fyyz 0.0024 -0.0644 -0.0661 -0.0044 0.0105 21 F :fzzz 0.0070 -0.0468 -0.0384 -0.0000 0.0131 22 F :fxxz 0.0842 -2.5385 -1.6170 -0.0350 0.0879 23 F :fyyz 0.0842 -2.5385 -1.6170 0.0350 0.0879 24 F :fzzz -0.0421 -1.8304 -2.0910 0.0000 0.0115 25 F :g500 -0.0341 0.0212 -0.0186 -0.0528 -0.0675 26 F :g500 -0.0682 0.0424 -0.0371 -0.0000 -0.1351 27 F :g500 -0.0539 -0.0327 0.0001 -0.0447 -0.1323 28 F :g500 -0.0341 0.0212 -0.0186 0.0528 -0.0675 29 F :g500 -0.0539 -0.0327 0.0001 0.0447 -0.1323 30 F :g500 -0.0141 -0.1476 0.0118 0.0000 -0.0684 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7710 0.3227 0.6023 -0.1856 -0.0000 -0.4314 0.4909 2 F :px -0.0010 -0.5675 1.3128 -1.9114 -0.0000 1.0457 -1.7368 3 F :px 0.0090 2.6202 -5.5050 8.0266 0.0000 -5.3163 8.3006 4 F :px 0.0849 -2.0278 1.4077 -0.2172 0.0000 1.1243 -0.2706 5 F :dxz 0.0009 0.0006 -0.0124 -0.0009 -0.0000 0.0419 0.0654 6 F :dxz 0.0027 -0.0124 -0.0035 -0.0144 0.0000 0.2032 0.1913 7 F :dxz 0.0003 0.0849 -0.9858 -2.0340 -0.0000 -1.1373 -2.0867 8 F :fxxx 0.0003 -0.0121 0.0270 -0.0170 0.0137 0.0645 -0.0362 9 F :fxyy 0.0003 -0.0121 0.0270 -0.0170 -0.0410 0.0645 -0.0362 10 F :fxzz 0.0003 -0.0109 0.0182 -0.0368 -0.0000 0.0362 -0.0819 11 F :fxxx 0.0014 -0.2664 0.6004 -0.7942 -0.1613 0.8070 -1.0725 12 F :fxyy 0.0014 -0.2664 0.6004 -0.7942 0.4838 0.8070 -1.0725 13 F :fxzz 0.0015 -0.2909 0.7270 -0.6194 -0.0000 1.2540 -0.2856 14 F :g500 -0.0002 -0.0013 0.0084 0.0207 -0.0013 0.0317 0.0515 15 F :g500 -0.0002 -0.0013 0.0084 0.0207 0.0038 0.0317 0.0515 Orbital 8 9 10 11 1 F :px -0.0649 -0.0000 -2.4260 4.6086 2 F :px -0.3878 0.0000 1.2414 -1.9504 3 F :px 2.2479 -0.0000 1.8119 -5.8180 4 F :px 0.2682 0.0000 0.1882 -0.9005 5 F :dxz -0.2016 0.0000 0.0303 -0.1039 6 F :dxz 0.1794 -0.0000 1.6710 1.5932 7 F :dxz -1.6741 -0.0000 1.0524 0.2777 8 F :fxxx 0.0181 0.0135 -0.0479 0.0167 9 F :fxyy 0.0181 -0.0404 -0.0479 0.0167 10 F :fxzz -0.0508 0.0000 0.0416 0.0506 11 F :fxxx -0.2371 0.0105 -0.1754 0.5733 12 F :fxyy -0.2371 -0.0315 -0.1754 0.5733 13 F :fxzz 0.9998 0.0000 -0.8180 0.4570 14 F :g500 -0.1112 -0.1523 -0.3245 -0.2503 15 F :g500 -0.1112 0.4568 -0.3245 -0.2503 16 F :g500 -0.1206 0.0000 0.0459 -0.1173 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7710 0.3227 0.6023 -0.1856 -0.0000 -0.4314 0.4909 2 F :py -0.0010 -0.5675 1.3128 -1.9114 -0.0000 1.0457 -1.7368 3 F :py 0.0090 2.6202 -5.5050 8.0266 0.0000 -5.3163 8.3006 4 F :py 0.0849 -2.0278 1.4077 -0.2172 -0.0000 1.1243 -0.2706 5 F :dyz 0.0009 0.0006 -0.0124 -0.0009 -0.0000 0.0419 0.0654 6 F :dyz 0.0027 -0.0124 -0.0035 -0.0144 -0.0000 0.2032 0.1913 7 F :dyz 0.0003 0.0849 -0.9858 -2.0340 -0.0000 -1.1373 -2.0867 8 F :fxxy 0.0003 -0.0121 0.0270 -0.0170 -0.0410 0.0645 -0.0362 9 F :fyyy 0.0003 -0.0121 0.0270 -0.0170 0.0137 0.0645 -0.0362 10 F :fyzz 0.0003 -0.0109 0.0182 -0.0368 -0.0000 0.0362 -0.0819 11 F :fxxy 0.0014 -0.2664 0.6004 -0.7942 0.4838 0.8070 -1.0725 12 F :fyyy 0.0014 -0.2664 0.6004 -0.7942 -0.1613 0.8070 -1.0725 13 F :fyzz 0.0015 -0.2909 0.7270 -0.6194 -0.0000 1.2540 -0.2856 14 F :g500 -0.0002 -0.0013 0.0084 0.0207 0.0038 0.0317 0.0515 15 F :g500 -0.0002 -0.0013 0.0084 0.0207 -0.0013 0.0317 0.0515 Orbital 8 9 10 11 1 F :py -0.0649 0.0000 -2.4260 4.6086 2 F :py -0.3878 -0.0000 1.2414 -1.9504 3 F :py 2.2479 -0.0000 1.8119 -5.8180 4 F :py 0.2682 0.0000 0.1882 -0.9005 5 F :dyz -0.2016 0.0000 0.0303 -0.1039 6 F :dyz 0.1794 -0.0000 1.6710 1.5932 7 F :dyz -1.6741 -0.0000 1.0524 0.2777 8 F :fxxy 0.0181 -0.0404 -0.0479 0.0167 9 F :fyyy 0.0181 0.0135 -0.0479 0.0167 10 F :fyzz -0.0508 0.0000 0.0416 0.0506 11 F :fxxy -0.2371 -0.0315 -0.1754 0.5733 12 F :fyyy -0.2371 0.0105 -0.1754 0.5733 13 F :fyzz 0.9998 0.0000 -0.8180 0.4570 14 F :g500 -0.1112 0.4568 -0.3245 -0.2503 15 F :g500 -0.1112 -0.1523 -0.3245 -0.2503 16 F :g500 -0.1206 0.0000 0.0459 -0.1173 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0028 0.1633 -0.0079 0.0000 0.0780 -0.2012 0.0557 2 F :dxy 0.0816 0.0100 0.0114 -0.0000 -2.0299 3.5902 -0.6252 3 F :dxy 0.9331 -0.6600 -0.4362 -0.0000 -0.2162 0.0762 0.2444 4 F :fxyz 0.0032 -0.0087 -0.0771 0.0000 0.1806 0.2227 0.7983 5 F :fxyz -0.0151 0.0700 1.0664 -0.0000 0.2301 0.0694 -0.7094 6 F :g500 -0.0194 0.1056 -0.0031 -0.2055 0.3271 -0.4131 0.0394 7 F :g500 -0.0194 0.1056 -0.0031 0.2055 0.3271 -0.4131 0.0394 8 F :g500 -0.0143 0.0894 0.0016 0.0000 -0.2057 -0.7332 0.3293 Orbital 8 1 F :dxy -3.7978 2 F :dxy 15.3536 3 F :dxy -0.4909 5 F :fxyz -0.0157 6 F :g500 -1.6338 7 F :g500 -1.6338 8 F :g500 -1.6302 Total CPU time used in SIRIUS : 0.66 seconds Total wall time used in SIRIUS : 0.36 seconds Date and time (Linux) : Wed Jan 22 20:05:07 2020 Host name : nazare092.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3815 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3804 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -199.0869065922454695 Iter. 1: Coupled cluster CC2 energy : -199.0868764701391171 Iter. 2: Coupled cluster CC2 energy : -199.0894576218265115 Iter. 3: Coupled cluster CC2 energy : -199.0896895917555582 Iter. 4: Coupled cluster CC2 energy : -199.0896287560055100 Iter. 5: Coupled cluster CC2 energy : -199.0896293725126043 Iter. 6: Coupled cluster CC2 energy : -199.0896302645316212 Iter. 7: Coupled cluster CC2 energy : -199.0896304144975772 Iter. 8: Coupled cluster CC2 energy : -199.0896304006735136 Iter. 9: Coupled cluster CC2 energy : -199.0896304012168230 CC2 energy converged to within 0.10D-07 is -199.089630401217 Final 2-norm of the CC vector function: 2.43831697D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5537679839 Total MP2 energy: -199.0869065922 Total CC2 energy: -199.0896304012 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8180282426 22.2596808028 2 0.8765415077 23.8519077418 3 1.0023304118 27.2747979416 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.271602158661182 @@ 1 2 -198.213088893524457 @@ 1 3 -198.087299989389521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9431 % Double Excitation Contribution : 3.0569 % ||T1||/||T2|| : 5.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.691697 | | 7 7 | 1 1 | 128 | | -0.691697 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.035791 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.035791 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.044356 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.044356 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.036272 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.036272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1478 % Double Excitation Contribution : 3.8522 % ||T1||/||T2|| : 4.9959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.674167 | | 7 7 | 1 1 | 128 | | 0.674167 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.045536 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.075103 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.045536 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.040101 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.040101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196110 Printed all double excitations greater than 0.039254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6545 % Double Excitation Contribution : 3.3455 % ||T1||/||T2|| : 5.3751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.946924 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.039051 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.049989 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.049989 | | 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.053118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.196626 Printed all double excitations greater than 0.036581 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7802848574 21.2326310471 2 0.8037211571 21.8703652042 3 0.9595366578 26.1103206599 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.309345543848167 @@ 1 2 -198.285909244090874 @@ 1 3 -198.130093743380570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0291 % Double Excitation Contribution (+/-): 0.4390 % / 0.5319 % ||T1||/||T2|| : 10.0991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.678252 | | 7 7 | 1 1 | 128 | | 0.678252 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.030993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8735 % Double Excitation Contribution (+/-): 0.3514 % / 0.7751 % ||T1||/||T2|| : 9.3688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.694209 | | 7 7 | 1 1 | 128 | | 0.694209 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.036208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8349 % Double Excitation Contribution (+/-): 0.4042 % / 0.7608 % ||T1||/||T2|| : 9.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.959540 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.025106 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.025106 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.030432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021588 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5169929660 14.0680942323 2 0.7510515949 20.4371535113 3 0.9848038475 26.7978758655 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.572637435195645 @@ 2 2 -198.338578806279969 @@ 2 3 -198.104826553727236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7245 % Double Excitation Contribution : 3.2755 % ||T1||/||T2|| : 5.4341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.933149 | | 5 6 | 2 1 | 82 | | 0.280494 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.045400 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.036452 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.036890 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.052820 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.048839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196697 Printed all double excitations greater than 0.036197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0971 % Double Excitation Contribution : 2.9029 % ||T1||/||T2|| : 5.7834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.274835 | | 5 6 | 2 1 | 82 | | 0.925094 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.038967 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.046768 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.044774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197076 Printed all double excitations greater than 0.034076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1294 % Double Excitation Contribution : 4.8706 % ||T1||/||T2|| : 4.4194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.956892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.052648 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.054379 | | 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.047233 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.077827 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.055335 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.045254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195069 Printed all double excitations greater than 0.044139 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4786763937 13.0254472621 2 0.7118445295 19.3702749898 3 0.9616282225 26.1672350304 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.610954007485503 @@ 2 2 -198.377785871724058 @@ 2 3 -198.128002178685847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9557 % Double Excitation Contribution (+/-): 0.3370 % / 0.7073 % ||T1||/||T2|| : 9.7343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.896484 | | 5 6 | 2 1 | 82 | | 0.394005 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.023603 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.023657 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | -0.020932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9505 % Double Excitation Contribution (+/-): 0.3299 % / 0.7195 % ||T1||/||T2|| : 9.7102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.391176 | | 5 6 | 2 1 | 82 | | 0.891065 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.022167 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.021379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4079 % Double Excitation Contribution (+/-): 0.5194 % / 1.0726 % ||T1||/||T2|| : 7.8620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.938892 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | -0.025721 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.034815 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.037400 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.025405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025235 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5169929660 14.0680942323 2 0.7510515949 20.4371535113 3 0.9848038475 26.7978758655 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.572637435195645 @@ 3 2 -198.338578806279997 @@ 3 3 -198.104826553727236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7245 % Double Excitation Contribution : 3.2755 % ||T1||/||T2|| : 5.4341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.933149 | | 5 7 | 2 1 | 90 | | 0.280494 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.036452 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.036890 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.045400 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.052820 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.048839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196697 Printed all double excitations greater than 0.036197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0971 % Double Excitation Contribution : 2.9029 % ||T1||/||T2|| : 5.7834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.274835 | | 5 7 | 2 1 | 90 | | 0.925094 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.038967 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.046768 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.044774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197076 Printed all double excitations greater than 0.034076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1294 % Double Excitation Contribution : 4.8706 % ||T1||/||T2|| : 4.4194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.956892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.052648 | | 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.047233 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.054379 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.045254 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.077827 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.055335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195069 Printed all double excitations greater than 0.044139 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4786763937 13.0254472621 2 0.7118445295 19.3702749898 3 0.9616282225 26.1672350304 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.610954007485503 @@ 3 2 -198.377785871724058 @@ 3 3 -198.128002178685875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9557 % Double Excitation Contribution (+/-): 0.3370 % / 0.7073 % ||T1||/||T2|| : 9.7343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.896484 | | 5 7 | 2 1 | 90 | | 0.394005 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.023603 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.023657 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | -0.020932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9505 % Double Excitation Contribution (+/-): 0.3299 % / 0.7195 % ||T1||/||T2|| : 9.7102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.391176 | | 5 7 | 2 1 | 90 | | 0.891065 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.022167 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.021379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4079 % Double Excitation Contribution (+/-): 0.5194 % / 1.0726 % ||T1||/||T2|| : 7.8620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.938892 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | -0.025721 | | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.034815 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.037400 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.025405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025235 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8178662640 22.2552731412 2 0.8180285499 22.2596891670 3 1.0655888722 28.9961482111 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.271764137248340 @@ 4 2 -198.271601851281218 @@ 4 3 -198.024041529025254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6687 % Double Excitation Contribution : 3.3313 % ||T1||/||T2|| : 5.3868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.689890 | | 7 6 | 1 1 | 55 | | 0.690119 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.040293 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.040292 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.040278 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.040278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4806 % Double Excitation Contribution : 3.5194 % ||T1||/||T2|| : 5.2358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.689960 | | 7 6 | 1 1 | 55 | | 0.690131 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.045888 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.042615 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.045878 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.042605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1186 % Double Excitation Contribution : 4.8814 % ||T1||/||T2|| : 4.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.685903 | | 3 2 | 1 1 | 17 | | 0.685948 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.056765 | | 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.056761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195058 Printed all double excitations greater than 0.044188 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8037214923 21.8703743246 2 0.8183622061 22.2687684122 3 1.0579635643 28.7886530292 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.285908908923801 @@ 4 2 -198.271268195149275 @@ 4 3 -198.031666836882323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8735 % Double Excitation Contribution (+/-): 0.3514 % / 0.7751 % ||T1||/||T2|| : 9.3688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.694210 | | 7 6 | 1 1 | 55 | | 0.694207 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.004972 | | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.004262 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004870 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.006897 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004792 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.004972 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.006897 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004792 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004870 | | 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004474 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004954 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.004262 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004954 | | 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.004474 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007408 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | 0.005844 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | 0.005844 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006242 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.006242 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.007408 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013224 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.014034 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008090 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007026 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.004319 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006116 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009868 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004878 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006472 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008897 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011684 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007110 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008557 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.018921 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | -0.008748 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.006364 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007308 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.017282 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | 0.009502 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | -0.008061 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.004458 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.015114 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.009013 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007648 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.006364 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007308 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.018922 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008748 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013225 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.014034 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.008090 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007026 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.004458 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.015115 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.009013 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007648 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.004319 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006116 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.009868 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004878 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006472 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.009502 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008897 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.011684 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007110 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.008557 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.017283 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.008061 | | 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | -0.006385 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.017555 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.017815 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005964 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006848 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.008640 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.007545 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006764 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.005640 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | -0.005438 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.008024 | | 7 5 2 1 | 7 28 1 1 | 23 28 | (-) 41131 | 0.005101 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007618 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.010489 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008809 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007911 | | 7 5 2 1 | 14 27 1 2 | 30 55 | (-) 43406 | -0.004323 | | 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | -0.006385 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.017555 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.017815 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005964 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006847 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.010488 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008809 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007911 | | 4 5 5 1 | 8 1 1 2 | 54 29 | (-) 41246 | -0.004323 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.007994 | | 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004707 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.008640 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007545 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006764 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.005640 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | -0.005438 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.008024 | | 3 5 6 1 | 14 25 1 2 | 68 53 | (-) 43276 | 0.005101 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.007618 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.007994 | | 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | -0.004707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.004245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7734 % Double Excitation Contribution (+/-): 0.3727 % / 0.8539 % ||T1||/||T2|| : 8.9735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.697615 | | 7 6 | 1 1 | 55 | | 0.697615 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005026 | | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.005131 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | -0.004865 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.007045 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004865 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005026 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.007045 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004865 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004865 | | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 7606 | -0.004595 | | 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004541 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | 0.005131 | | 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.004541 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.004651 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.004651 | | 8 5 6 6 | 3 10 1 1 | 83 90 | (-) 10407 | -0.004692 | | 8 5 6 6 | 2 11 1 1 | 82 91 | (-) 10522 | -0.004692 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007655 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | 0.006963 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.006963 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006801 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.006801 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.007655 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013698 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.014387 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008247 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007069 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006201 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.010008 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004940 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006555 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009042 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011870 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007220 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008687 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.022031 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | -0.008948 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.006443 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007393 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.018717 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | 0.010245 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | -0.007832 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.004477 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.015629 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.009248 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007757 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.006443 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007393 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.022031 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008948 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013698 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.014387 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.008247 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.007069 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.004477 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.015629 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.009248 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.007757 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.006201 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.010008 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004940 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.006555 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.010245 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.009042 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.011870 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.007220 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.008687 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.018717 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007832 | | 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | -0.006523 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.017993 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.018246 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.006063 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006961 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.009111 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.007601 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.006586 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.005746 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | -0.005557 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.008183 | | 7 5 2 1 | 7 28 1 1 | 23 28 | (-) 41131 | 0.005190 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007760 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.010936 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.009033 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008068 | | 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | 0.006523 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.017993 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.018246 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.006063 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006961 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.010936 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009033 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008068 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.009787 | | 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | 0.004831 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.009111 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007601 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006586 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.005746 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | 0.005557 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.008183 | | 3 5 6 1 | 14 25 1 2 | 68 53 | (-) 43276 | -0.005190 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.007760 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.009787 | | 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | -0.004831 | | 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.004598 | | 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | 0.004597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.004430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2743 % Double Excitation Contribution (+/-): 0.5564 % / 1.1694 % ||T1||/||T2|| : 7.5463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.693534 | | 3 2 | 1 1 | 17 | | 0.693522 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.027686 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.027686 | | 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.028825 | | 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.028825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026273 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6476438350 17.6232852247 2 0.6703997370 18.2425048184 3 0.9337084217 25.4074986016 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.441986566241894 @@ 5 2 -198.419230664193549 @@ 5 3 -198.155921979565392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6104 % Double Excitation Contribution : 3.3896 % ||T1||/||T2|| : 5.3388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.693023 | | 3 7 | 1 1 | 129 | | 0.693023 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.054953 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.041805 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.054953 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.041805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196581 Printed all double excitations greater than 0.036822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2048 % Double Excitation Contribution : 3.7952 % ||T1||/||T2|| : 5.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.686708 | | 3 7 | 1 1 | 129 | | 0.686708 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.055678 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.045326 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.041783 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.045326 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.055678 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.041783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196168 Printed all double excitations greater than 0.038963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5322 % Double Excitation Contribution : 3.4678 % ||T1||/||T2|| : 5.2760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.953275 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | -0.039633 | | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.066709 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.046317 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.046317 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.051037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196502 Printed all double excitations greater than 0.037244 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6170949344 16.7920073529 2 0.6368510429 17.3295984124 3 0.8826166774 24.0172215199 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.472535466857977 @@ 5 2 -198.452779358335135 @@ 5 3 -198.207013723779937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9529 % Double Excitation Contribution (+/-): 0.3965 % / 0.6505 % ||T1||/||T2|| : 9.7214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.695730 | | 3 7 | 1 1 | 129 | | 0.695730 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.005618 | | 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.008090 | | 5 1 1 1 | 25 3 2 1 | 53 3 | (-) 339 | -0.005057 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.017685 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.017685 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.006892 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.006892 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.005618 | | 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | -0.008090 | | 6 1 2 1 | 12 3 1 1 | 68 3 | (-) 354 | -0.005057 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004606 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004708 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.004606 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004708 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 8022 | 0.006379 | | 3 2 7 2 | 14 2 1 1 | 142 56 | (-) 8007 | 0.007852 | | 3 2 7 2 | 13 3 1 1 | 141 57 | (-) 8149 | 0.004740 | | 2 3 6 3 | 14 2 1 1 | 127 71 | (+) 10137 | 0.007057 | | 2 3 6 3 | 14 2 1 1 | 127 71 | (-) 10137 | 0.006379 | | 3 3 7 3 | 14 2 1 1 | 142 71 | (-) 10152 | 0.007852 | | 3 3 7 3 | 13 3 1 1 | 141 72 | (-) 10294 | 0.004740 | | 1 5 5 5 | 26 2 1 1 | 112 86 | (-) 12267 | -0.006732 | | 1 5 5 5 | 22 6 1 1 | 108 90 | (-) 12835 | -0.004175 | | 2 5 6 5 | 14 2 1 1 | 127 86 | (-) 12282 | -0.006732 | | 2 5 6 5 | 10 6 1 1 | 123 90 | (-) 12850 | -0.004175 | | 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | -0.009591 | | 5 6 1 6 | 2 2 1 1 | 2 114 | (-) 16161 | 0.004418 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.014196 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.016872 | | 5 6 1 6 | 16 2 1 1 | 16 114 | (+) 16175 | 0.005330 | | 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | -0.008248 | | 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.008301 | | 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.010778 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.006497 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.006813 | | 6 6 2 6 | 6 1 1 1 | 62 113 | (+) 16078 | -0.005464 | | 6 6 2 6 | 6 1 1 1 | 62 113 | (-) 16078 | 0.006534 | | 7 6 3 6 | 14 1 1 1 | 85 113 | (-) 16101 | 0.005597 | | 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.007623 | | 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.008652 | | 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.009782 | | 7 6 3 6 | 10 5 1 1 | 81 117 | (-) 16669 | 0.004248 | | 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.007963 | | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.004351 | | 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.006690 | | 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | 0.007650 | | 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | -0.008440 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008025 | | 2 6 6 6 | 4 1 1 1 | 117 113 | (-) 16133 | 0.005903 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.019759 | | 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | -0.008301 | | 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | 0.010778 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.006497 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.006813 | | 5 7 1 7 | 19 1 2 1 | 47 128 | (+) 18208 | -0.005464 | | 5 7 1 7 | 19 1 2 1 | 47 128 | (-) 18208 | 0.006534 | | 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | -0.009591 | | 5 7 1 7 | 2 2 1 1 | 2 129 | (-) 18306 | 0.004418 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | -0.019361 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.004351 | | 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.007318 | | 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.007650 | | 6 7 2 7 | 12 3 1 1 | 68 130 | (+) 18515 | -0.004156 | | 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.008440 | | 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | -0.006699 | | 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | 0.006690 | | 7 7 3 7 | 14 1 1 1 | 85 128 | (-) 18246 | 0.005597 | | 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | 0.007623 | | 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | 0.008652 | | 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | -0.009782 | | 7 7 3 7 | 10 5 1 1 | 81 132 | (-) 18814 | 0.004248 | | 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | 0.007963 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008025 | | 1 7 5 7 | 16 1 1 1 | 102 128 | (-) 18263 | 0.005903 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.016872 | | 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | -0.008248 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.019759 | | 6 1 1 2 | 1 2 1 1 | 1 32 | (+) 23903 | 0.005499 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.017861 | | 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.005929 | | 6 6 1 5 | 2 2 2 1 | 17 67 | (-) 27979 | -0.004743 | | 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.007375 | | 5 6 2 5 | 3 2 1 1 | 33 67 | (-) 27995 | 0.004493 | | 5 6 2 5 | 28 2 1 1 | 58 67 | (-) 28020 | -0.004493 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005367 | | 1 6 6 5 | 2 2 1 1 | 83 67 | (+) 28045 | 0.004523 | | 1 6 6 5 | 3 2 1 1 | 84 67 | (-) 28046 | 0.004544 | | 4 6 7 5 | 1 2 1 1 | 109 67 | (-) 28071 | -0.004544 | | 7 1 1 3 | 1 2 1 1 | 1 40 | (+) 38287 | 0.005499 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.017861 | | 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | -0.005929 | | 7 7 1 5 | 2 2 2 1 | 17 67 | (-) 41435 | -0.004743 | | 8 7 2 5 | 1 2 1 1 | 31 67 | (-) 41449 | -0.004493 | | 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | 0.007375 | | 5 7 3 5 | 3 2 1 1 | 41 67 | (-) 41459 | -0.004493 | | 3 7 5 5 | 15 2 1 1 | 81 67 | (-) 41499 | -0.004544 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005367 | | 1 7 7 5 | 2 2 1 1 | 91 67 | (+) 41509 | 0.004523 | | 1 7 7 5 | 3 2 1 1 | 92 67 | (-) 41510 | -0.004544 | | 7 2 2 3 | 1 1 1 1 | 17 32 | (+) 49839 | -0.007057 | | 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | 0.019361 | | 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | -0.007318 | | 6 7 3 6 | 3 1 1 1 | 34 55 | (+) 51788 | 0.004156 | | 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.006699 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.014196 | | 2 7 7 6 | 2 1 1 1 | 71 55 | (+) 51825 | -0.005330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.004093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8484 % Double Excitation Contribution (+/-): 0.3695 % / 0.7820 % ||T1||/||T2|| : 9.2648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699766 | | 3 7 | 1 1 | 129 | | -0.699766 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.022339 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.022339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0322 % Double Excitation Contribution (+/-): 0.3401 % / 0.6277 % ||T1||/||T2|| : 10.1155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.888751 | | 5 1 | 2 2 | 30 | | 0.411879 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.022359 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.020446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019676 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5605985255 15.2546618661 2 0.7312294145 19.8977645443 3 0.9337340391 25.4081956888 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.529031875673354 @@ 6 2 -198.358400986689446 @@ 6 3 -198.155896362083695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5124 % Double Excitation Contribution : 3.4876 % ||T1||/||T2|| : 5.2605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.967168 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.050496 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.039629 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.058686 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.048021 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.044071 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.038636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196481 Printed all double excitations greater than 0.037350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3201 % Double Excitation Contribution : 3.6799 % ||T1||/||T2|| : 5.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.961448 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.049829 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.062599 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.053247 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.044832 | | 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.039637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196286 Printed all double excitations greater than 0.038366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4494 % Double Excitation Contribution : 4.5506 % ||T1||/||T2|| : 4.5799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.912050 | | 5 2 | 2 1 | 32 | | 0.305550 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.075983 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.052308 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.043266 | | 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | 0.049921 | | 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | 0.043158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195396 Printed all double excitations greater than 0.042664 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5473501009 14.8941538920 2 0.7283549169 19.8195454845 3 0.8996365950 24.4803570364 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.542280300350370 @@ 6 2 -198.361275484333987 @@ 6 3 -198.189993806197606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8332 % Double Excitation Contribution (+/-): 0.3843 % / 0.7826 % ||T1||/||T2|| : 9.2033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.980078 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.025168 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.024790 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.026302 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.024071 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.021748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7308 % Double Excitation Contribution (+/-): 0.4066 % / 0.8626 % ||T1||/||T2|| : 8.8199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.975744 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.025149 | | 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.024577 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.029854 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.024083 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.026873 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.022634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5361 % Double Excitation Contribution (+/-): 0.4690 % / 0.9950 % ||T1||/||T2|| : 8.2043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.873656 | | 5 2 | 2 1 | 32 | | 0.420588 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.031946 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.036149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024198 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5605985255 15.2546618661 2 0.7312294145 19.8977645443 3 0.9337340391 25.4081956888 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.529031875673383 @@ 7 2 -198.358400986689446 @@ 7 3 -198.155896362083723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5124 % Double Excitation Contribution : 3.4876 % ||T1||/||T2|| : 5.2605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.967168 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.050496 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.039629 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.058686 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.038636 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.044071 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.048021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196481 Printed all double excitations greater than 0.037350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3201 % Double Excitation Contribution : 3.6799 % ||T1||/||T2|| : 5.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.961448 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.049829 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.053247 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.062599 | | 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.039637 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.044832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196286 Printed all double excitations greater than 0.038366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4494 % Double Excitation Contribution : 4.5506 % ||T1||/||T2|| : 4.5799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.912050 | | 5 3 | 2 1 | 40 | | 0.305550 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.075983 | | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.043266 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.052308 | | 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | 0.043158 | | 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | 0.049921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195396 Printed all double excitations greater than 0.042664 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5473501009 14.8941538920 2 0.7283549169 19.8195454845 3 0.8996365950 24.4803570364 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.542280300350370 @@ 7 2 -198.361275484333987 @@ 7 3 -198.189993806197634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8332 % Double Excitation Contribution (+/-): 0.3843 % / 0.7826 % ||T1||/||T2|| : 9.2033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.980078 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.025168 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.024790 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.026302 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.021748 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.024071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7308 % Double Excitation Contribution (+/-): 0.4066 % / 0.8626 % ||T1||/||T2|| : 8.8199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.975744 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.025149 | | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.024083 | | 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.024577 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.026873 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.029854 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.022634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5361 % Double Excitation Contribution (+/-): 0.4690 % / 0.9950 % ||T1||/||T2|| : 8.2043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.873656 | | 5 3 | 2 1 | 40 | | 0.420588 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.031946 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.036149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024198 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6476433292 17.6232714626 2 0.6509128763 17.7122403629 3 1.2368278485 33.6557977885 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.441987071990809 @@ 8 2 -198.438717524965341 @@ 8 3 -197.852802552667441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6104 % Double Excitation Contribution : 3.3896 % ||T1||/||T2|| : 5.3388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.693003 | | 3 6 | 1 1 | 55 | | 0.693043 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.040224 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.040225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196581 Printed all double excitations greater than 0.036822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7126 % Double Excitation Contribution : 3.2874 % ||T1||/||T2|| : 5.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.693272 | | 3 6 | 1 1 | 55 | | -0.693190 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.036710 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.036713 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.040051 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.040055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196685 Printed all double excitations greater than 0.036262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0191 % Double Excitation Contribution : 4.9809 % ||T1||/||T2|| : 4.3677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.687392 | | 7 2 | 1 1 | 17 | | 0.687230 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.056517 | | 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.056530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044636 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6368511205 17.3296005234 2 0.6517921258 17.7361659602 3 1.2297905932 33.4643043288 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.452779280756261 @@ 8 2 -198.437838275414236 @@ 8 3 -197.859839808036128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8484 % Double Excitation Contribution (+/-): 0.3695 % / 0.7820 % ||T1||/||T2|| : 9.2649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.699763 | | 3 6 | 1 1 | 55 | | 0.699768 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.005759 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005759 | | 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | -0.005205 | | 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | -0.005205 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.008222 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.008222 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.018321 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.018321 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006961 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005173 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.004849 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005172 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.004849 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006961 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.008875 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | 0.007247 | | 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004777 | | 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004777 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.005906 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.007247 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | 0.008875 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.007743 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007743 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008977 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007528 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007754 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.009256 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.007369 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008021 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005765 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006872 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.016294 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.008170 | | 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | 0.004433 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.007369 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.009256 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | -0.005765 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006872 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008021 | | 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004433 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007528 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007754 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008170 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008976 | | 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | 0.005608 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.018073 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.006067 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.004986 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004865 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007045 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004825 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004872 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005179 | | 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | 0.004589 | | 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | -0.004327 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.004517 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.004609 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | -0.006790 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | 0.004555 | | 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | 0.005608 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.018073 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.006067 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.004986 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.007046 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.004825 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.004865 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005179 | | 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.004589 | | 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | 0.004327 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.004872 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004609 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004517 | | 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | -0.004555 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.005906 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.013779 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007525 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.004580 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.008573 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006190 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.009170 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007921 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011623 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006745 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.006823 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.019380 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008174 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.005595 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006592 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016295 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.017598 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.008170 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007454 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.014273 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.008170 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.007827 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.005595 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006592 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.019380 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008174 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.013779 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007525 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.014273 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007827 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.004580 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008573 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006190 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009170 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007921 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011623 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006745 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006823 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.017598 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.007453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.004292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7739 % Double Excitation Contribution (+/-): 0.3908 % / 0.8352 % ||T1||/||T2|| : 8.9756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700614 | | 3 6 | 1 1 | 55 | | -0.700612 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005817 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005817 | | 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | 0.005253 | | 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | -0.005253 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008306 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.008306 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.018559 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.018559 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007024 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005466 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005156 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005466 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005156 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.007023 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.009045 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | 0.007362 | | 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | -0.004824 | | 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004824 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.006092 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.007362 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | 0.009045 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007832 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007832 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009094 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007957 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007998 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.011239 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.008834 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008162 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006655 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006641 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.017009 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.008715 | | 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004642 | | 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | -0.004468 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.008834 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.011239 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.006655 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006641 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008163 | | 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004468 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007957 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007998 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008284 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009094 | | 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | -0.005666 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.018314 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.006122 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005033 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004883 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007134 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004883 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005232 | | 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | 0.004635 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.004557 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.004557 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.006470 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.005153 | | 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | 0.005666 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.018314 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.006122 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005033 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.007134 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004883 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004883 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | -0.005232 | | 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004635 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004557 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004557 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005154 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.006092 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.013968 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007572 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.004619 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.008665 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006248 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.009289 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.008025 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.011765 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006821 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.006903 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.019752 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008261 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.005645 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006647 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.017008 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018458 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.008715 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007272 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.016372 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008283 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.007956 | | 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004642 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.005645 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006647 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.019753 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008261 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.013967 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007572 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.016372 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007956 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.004619 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008665 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006248 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009289 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008025 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011765 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006820 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006903 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.018460 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.007272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.004429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2340 % Double Excitation Contribution (+/-): 0.5632 % / 1.2027 % ||T1||/||T2|| : 7.4583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.697842 | | 7 2 | 1 1 | 17 | | 0.697881 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.027364 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.028557 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.027362 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.028555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026578 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.0896304012168230 Iter. 1: Coupled cluster CCSD energy : -199.0849939226850722 Iter. 2: Coupled cluster CCSD energy : -199.0900767927645916 Iter. 3: Coupled cluster CCSD energy : -199.0905410973277583 Iter. 4: Coupled cluster CCSD energy : -199.0905299873654712 Iter. 5: Coupled cluster CCSD energy : -199.0905494402295801 Iter. 6: Coupled cluster CCSD energy : -199.0905474719698702 Iter. 7: Coupled cluster CCSD energy : -199.0905469230706899 Iter. 8: Coupled cluster CCSD energy : -199.0905468458244911 Iter. 9: Coupled cluster CCSD energy : -199.0905467961866009 Iter. 10: Coupled cluster CCSD energy : -199.0905467940717699 CCSD energy converged to within 0.10D-07 is -199.090546794072 Final 2-norm of the CC vector function: 2.82220423D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5537679839 Total RSTAR energy: -199.0896304012 Total CCSD energy: -199.0905467941 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8236417223 22.4124313570 2 0.8893204525 24.1996405176 3 1.0079313203 27.4272064150 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.266905071766814 @@ 1 2 -198.201226341612625 @@ 1 3 -198.082615473732687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9363 % Double Excitation Contribution : 3.0637 % ||T1||/||T2|| : 5.6249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.690016 | | 7 7 | 1 1 | 128 | | -0.690016 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.037266 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.037266 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.044192 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.044192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4074 % Double Excitation Contribution : 3.5926 % ||T1||/||T2|| : 5.1803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.670375 | | 7 7 | 1 1 | 128 | | 0.670375 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.042757 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.064306 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.042757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196375 Printed all double excitations greater than 0.037908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6540 % Double Excitation Contribution : 3.3460 % ||T1||/||T2|| : 5.3746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.938519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.041636 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.044111 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.044111 | | 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.056765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.196626 Printed all double excitations greater than 0.036584 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7841534265 21.3379001671 2 0.8091790459 22.0188819114 3 0.9629181194 26.2023349097 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.306393367607882 @@ 1 2 -198.281367748217832 @@ 1 3 -198.127628674673247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1370 % Double Excitation Contribution (+/-): 0.3797 % / 0.4833 % ||T1||/||T2|| : 10.7180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.674719 | | 7 7 | 1 1 | 128 | | 0.674719 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.028173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9931 % Double Excitation Contribution (+/-): 0.2653 % / 0.7415 % ||T1||/||T2|| : 9.9155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.692347 | | 7 7 | 1 1 | 128 | | 0.692347 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.034401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9186 % Double Excitation Contribution (+/-): 0.3114 % / 0.7700 % ||T1||/||T2|| : 9.5640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.956782 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.023095 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.023095 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.032205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020798 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5235822744 14.2473984332 2 0.7532244923 20.4962810558 3 0.9918053684 26.9883969402 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.566964519710865 @@ 2 2 -198.337322301791289 @@ 2 3 -198.098741425703395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8244 % Double Excitation Contribution : 3.1756 % ||T1||/||T2|| : 5.5218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.925877 | | 5 6 | 2 1 | 82 | | 0.301292 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.038764 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.040111 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.049005 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.047300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196799 Printed all double excitations greater than 0.035640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8259 % Double Excitation Contribution : 3.1741 % ||T1||/||T2|| : 5.5231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.299253 | | 5 6 | 2 1 | 82 | | 0.915406 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.037224 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.048285 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.050157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0024 % Double Excitation Contribution : 4.9976 % ||T1||/||T2|| : 4.3600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.951422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.048294 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.052886 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.088111 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.053357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194938 Printed all double excitations greater than 0.044710 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4824123920 13.1271089467 2 0.7135578312 19.4168962996 3 0.9662862104 26.2939853274 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.608134402060784 @@ 2 2 -198.376988962916442 @@ 2 3 -198.124260583695019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0270 % Double Excitation Contribution (+/-): 0.2605 % / 0.7125 % ||T1||/||T2|| : 10.0885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.884070 | | 5 6 | 2 1 | 82 | | 0.418170 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.022816 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.023393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9347 % Double Excitation Contribution (+/-): 0.2701 % / 0.7952 % ||T1||/||T2|| : 9.6367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.419380 | | 5 6 | 2 1 | 82 | | 0.876796 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.021775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4342 % Double Excitation Contribution (+/-): 0.4208 % / 1.1450 % ||T1||/||T2|| : 7.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.929028 | | 1 2 | 2 1 | 32 | | -0.207570 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | -0.025460 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.032549 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.043049 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.029487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5235822744 14.2473984332 2 0.7532244923 20.4962810558 3 0.9918053684 26.9883969402 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.566964519710808 @@ 3 2 -198.337322301791232 @@ 3 3 -198.098741425703395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8244 % Double Excitation Contribution : 3.1756 % ||T1||/||T2|| : 5.5218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.925877 | | 5 7 | 2 1 | 90 | | 0.301292 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.040111 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.038764 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.049005 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.047300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196799 Printed all double excitations greater than 0.035640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8259 % Double Excitation Contribution : 3.1741 % ||T1||/||T2|| : 5.5231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.299253 | | 5 7 | 2 1 | 90 | | 0.915406 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.037224 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.048285 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.050157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0024 % Double Excitation Contribution : 4.9976 % ||T1||/||T2|| : 4.3600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.951422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.048294 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.052886 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.088111 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.053357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194938 Printed all double excitations greater than 0.044710 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4824123920 13.1271089467 2 0.7135578312 19.4168962996 3 0.9662862104 26.2939853273 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.608134402060784 @@ 3 2 -198.376988962916414 @@ 3 3 -198.124260583695019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0270 % Double Excitation Contribution (+/-): 0.2605 % / 0.7125 % ||T1||/||T2|| : 10.0885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.884070 | | 5 7 | 2 1 | 90 | | 0.418170 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.022816 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.023393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9347 % Double Excitation Contribution (+/-): 0.2701 % / 0.7952 % ||T1||/||T2|| : 9.6367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.419380 | | 5 7 | 2 1 | 90 | | 0.876796 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.021775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4342 % Double Excitation Contribution (+/-): 0.4208 % / 1.1450 % ||T1||/||T2|| : 7.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.929028 | | 1 3 | 2 1 | 40 | | -0.207570 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | -0.025460 | | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.032549 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.043049 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.029487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8236415259 22.4124260122 2 0.8241201830 22.4254509342 3 1.0731140496 29.2009187041 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.266905268183876 @@ 4 2 -198.266426611095312 @@ 4 3 -198.017432744496688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4853 % Double Excitation Contribution : 3.5147 % ||T1||/||T2|| : 5.2394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.688408 | | 7 6 | 1 1 | 55 | | 0.688408 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.046328 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.041849 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.046328 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.041849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196454 Printed all double excitations greater than 0.037495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7898 % Double Excitation Contribution : 3.2102 % ||T1||/||T2|| : 5.4910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.688676 | | 7 6 | 1 1 | 55 | | 0.688676 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.039615 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.039615 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.039615 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.039615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196764 Printed all double excitations greater than 0.035834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9466 % Double Excitation Contribution : 5.0534 % ||T1||/||T2|| : 4.3346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.683633 | | 3 2 | 1 1 | 17 | | 0.683709 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.063055 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.045975 | | 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.063046 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.045970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044959 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8091807716 22.0189288709 2 0.8239333003 22.4203655979 3 1.0661584973 29.0116484977 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.281366022485599 @@ 4 2 -198.266613493768375 @@ 4 3 -198.024388296809434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9932 % Double Excitation Contribution (+/-): 0.2653 % / 0.7415 % ||T1||/||T2|| : 9.9159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.692347 | | 7 6 | 1 1 | 55 | | 0.692347 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005085 | | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.004031 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004790 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004872 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004561 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005085 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004872 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004561 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004790 | | 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.005501 | | 8 6 6 5 | 4 1 1 1 | 84 66 | (-) 7624 | 0.004052 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005148 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.004031 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005148 | | 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.005501 | | 7 5 5 6 | 1 12 1 1 | 66 92 | (-) 10622 | 0.004052 | | 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | 0.004107 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006201 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004544 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004544 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006201 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.010842 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.013142 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006668 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006676 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.004677 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005664 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.010816 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004268 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.007189 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008126 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012008 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.005823 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.007510 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.018663 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | -0.009116 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005409 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007052 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.015739 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | 0.007489 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | -0.007686 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.005412 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.014836 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008231 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007868 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005409 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007052 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.018663 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.009116 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.010842 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.013142 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006668 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006676 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.005412 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.014835 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008231 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007868 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.004677 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005664 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.010816 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004268 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.007189 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.007489 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008126 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012008 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.005823 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.007510 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.015739 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007686 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.004239 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.015556 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.017193 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005294 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006840 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.006533 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006331 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005955 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.004807 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | -0.004152 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.007439 | | 7 5 2 1 | 7 28 1 1 | 23 28 | (-) 41131 | 0.004694 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006178 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.009154 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007804 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007947 | | 7 5 2 1 | 14 27 1 2 | 30 55 | (-) 43406 | -0.004263 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.004239 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.015556 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.017193 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005294 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006840 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.009154 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007804 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007947 | | 4 5 5 1 | 8 1 1 2 | 54 29 | (-) 41246 | -0.004263 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.005943 | | 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004434 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.006533 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006331 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005955 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.004807 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | -0.004152 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.007439 | | 3 5 6 1 | 14 25 1 2 | 68 53 | (-) 43276 | 0.004694 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006178 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.005943 | | 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | -0.004434 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.004176 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.004176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.004014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8797 % Double Excitation Contribution (+/-): 0.2777 % / 0.8427 % ||T1||/||T2|| : 9.3947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.696159 | | 7 6 | 1 1 | 55 | | 0.696159 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.022109 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.022109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3808 % Double Excitation Contribution (+/-): 0.4449 % / 1.1743 % ||T1||/||T2|| : 7.7947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.691361 | | 3 2 | 1 1 | 17 | | 0.691508 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.026829 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.026823 | | 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.032773 | | 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.032764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025450 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6535191450 17.7831605419 2 0.6808743710 18.5275341077 3 0.9397903706 25.5729968524 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.437027649119443 @@ 5 2 -198.409672423081901 @@ 5 3 -198.150756423428447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6805 % Double Excitation Contribution : 3.3195 % ||T1||/||T2|| : 5.3968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.692871 | | 3 7 | 1 1 | 129 | | 0.692871 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.052057 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.045153 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.052057 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.045153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4515 % Double Excitation Contribution : 3.5485 % ||T1||/||T2|| : 5.2136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.687251 | | 3 7 | 1 1 | 129 | | 0.687251 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.051203 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.043228 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.051203 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.043228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196419 Printed all double excitations greater than 0.037675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5140 % Double Excitation Contribution : 3.4860 % ||T1||/||T2|| : 5.2618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.948525 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.069673 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.038185 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.038185 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.054953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.196483 Printed all double excitations greater than 0.037342 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6211034880 16.9010856455 2 0.6422868299 17.4775137017 3 0.8829046809 24.0250584929 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.469443306092728 @@ 5 2 -198.448259964162048 @@ 5 3 -198.207642113165377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0530 % Double Excitation Contribution (+/-): 0.3201 % / 0.6270 % ||T1||/||T2|| : 10.2271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.695200 | | 3 7 | 1 1 | 129 | | 0.695200 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.004851 | | 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.007829 | | 5 1 1 1 | 25 3 2 1 | 53 3 | (-) 339 | -0.004640 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.004456 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.004456 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.017368 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.017368 | | 5 1 1 1 | 25 4 1 2 | 25 31 | (-) 4315 | 0.004217 | | 5 1 1 1 | 12 4 2 2 | 40 31 | (-) 4330 | 0.004217 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.006912 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.006912 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.004851 | | 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | -0.007829 | | 6 1 2 1 | 12 3 1 1 | 68 3 | (-) 354 | -0.004640 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004378 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004378 | | 3 2 7 2 | 14 2 1 1 | 142 56 | (-) 8007 | 0.005259 | | 3 2 7 2 | 13 3 1 1 | 141 57 | (-) 8149 | 0.004227 | | 2 3 6 3 | 14 2 1 1 | 127 71 | (+) 10137 | 0.005356 | | 3 3 7 3 | 14 2 1 1 | 142 71 | (-) 10152 | 0.005259 | | 3 3 7 3 | 13 3 1 1 | 141 72 | (-) 10294 | 0.004227 | | 1 5 5 5 | 26 2 1 1 | 112 86 | (-) 12267 | -0.004739 | | 2 5 6 5 | 14 2 1 1 | 127 86 | (-) 12282 | -0.004739 | | 5 6 1 6 | 3 1 2 1 | 31 113 | (-) 16047 | 0.004348 | | 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | -0.009633 | | 5 6 1 6 | 2 2 1 1 | 2 114 | (-) 16161 | 0.004597 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.013777 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.014972 | | 5 6 1 6 | 16 2 1 1 | 16 114 | (+) 16175 | 0.004900 | | 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | -0.007368 | | 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.007777 | | 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.011010 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.005442 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.005830 | | 6 6 2 6 | 6 1 1 1 | 62 113 | (+) 16078 | -0.004598 | | 6 6 2 6 | 6 1 1 1 | 62 113 | (-) 16078 | 0.006156 | | 7 6 3 6 | 14 1 1 1 | 85 113 | (-) 16101 | 0.007017 | | 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.006827 | | 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.007837 | | 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.008894 | | 7 6 3 6 | 10 5 1 1 | 81 117 | (-) 16669 | 0.004387 | | 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.008023 | | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.005552 | | 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.006069 | | 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | 0.006627 | | 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | -0.006930 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008654 | | 2 6 6 6 | 4 1 1 1 | 117 113 | (-) 16133 | 0.006377 | | 2 6 6 6 | 7 1 1 1 | 120 113 | (-) 16136 | -0.004029 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.018979 | | 5 7 1 7 | 16 1 1 1 | 16 128 | (-) 18177 | 0.004348 | | 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | -0.007777 | | 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | 0.011010 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.005442 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.005830 | | 5 7 1 7 | 19 1 2 1 | 47 128 | (+) 18208 | -0.004598 | | 5 7 1 7 | 19 1 2 1 | 47 128 | (-) 18208 | 0.006156 | | 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | -0.009633 | | 5 7 1 7 | 2 2 1 1 | 2 129 | (-) 18306 | 0.004597 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | -0.015758 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.005552 | | 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.006254 | | 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.006627 | | 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.006930 | | 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | -0.006155 | | 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | 0.006069 | | 7 7 3 7 | 14 1 1 1 | 85 128 | (-) 18246 | 0.007017 | | 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | 0.006827 | | 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | 0.007837 | | 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | -0.008894 | | 7 7 3 7 | 10 5 1 1 | 81 132 | (-) 18814 | 0.004387 | | 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | 0.008023 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008654 | | 1 7 5 7 | 16 1 1 1 | 102 128 | (-) 18263 | 0.006377 | | 1 7 5 7 | 19 1 1 1 | 105 128 | (-) 18266 | -0.004029 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.014972 | | 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | -0.007368 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.018979 | | 6 1 1 2 | 1 2 1 1 | 1 32 | (+) 23903 | 0.004570 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.016447 | | 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.005461 | | 6 6 1 5 | 2 2 2 1 | 17 67 | (-) 27979 | -0.004804 | | 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.006098 | | 5 6 2 5 | 3 2 1 1 | 33 67 | (-) 27995 | 0.004231 | | 5 6 2 5 | 28 2 1 1 | 58 67 | (-) 28020 | -0.004231 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005220 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (-) 28043 | 0.004191 | | 1 6 6 5 | 1 2 1 1 | 82 67 | (-) 28044 | 0.004973 | | 1 6 6 5 | 2 2 1 1 | 83 67 | (+) 28045 | 0.004204 | | 1 6 6 5 | 3 2 1 1 | 84 67 | (-) 28046 | 0.004595 | | 4 6 7 5 | 1 2 1 1 | 109 67 | (-) 28071 | -0.004595 | | 5 5 2 6 | 1 2 1 1 | 31 82 | (-) 29733 | 0.004555 | | 5 5 2 6 | 3 2 1 1 | 33 82 | (-) 29735 | -0.004328 | | 5 5 2 6 | 28 2 1 1 | 58 82 | (-) 29760 | 0.004328 | | 7 1 1 3 | 1 2 1 1 | 1 40 | (+) 38287 | 0.004570 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.016447 | | 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | -0.005461 | | 7 7 1 5 | 2 2 2 1 | 17 67 | (-) 41435 | -0.004804 | | 8 7 2 5 | 1 2 1 1 | 31 67 | (-) 41449 | -0.004231 | | 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | 0.006098 | | 5 7 3 5 | 3 2 1 1 | 41 67 | (-) 41459 | -0.004231 | | 3 7 5 5 | 15 2 1 1 | 81 67 | (-) 41499 | -0.004595 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005220 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (-) 41507 | 0.004191 | | 1 7 7 5 | 1 2 1 1 | 90 67 | (-) 41508 | 0.004973 | | 1 7 7 5 | 2 2 1 1 | 91 67 | (+) 41509 | 0.004204 | | 1 7 7 5 | 3 2 1 1 | 92 67 | (-) 41510 | -0.004595 | | 8 5 2 7 | 1 2 1 1 | 31 90 | (-) 44117 | 0.004328 | | 5 5 3 7 | 1 2 1 1 | 39 90 | (-) 44125 | 0.004555 | | 5 5 3 7 | 3 2 1 1 | 41 90 | (-) 44127 | 0.004328 | | 7 2 2 3 | 1 1 1 1 | 17 32 | (+) 49839 | -0.005356 | | 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | 0.015758 | | 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | -0.006254 | | 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.006155 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.013777 | | 2 7 7 6 | 2 1 1 1 | 71 55 | (+) 51825 | -0.004900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.003893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9603 % Double Excitation Contribution (+/-): 0.2808 % / 0.7588 % ||T1||/||T2|| : 9.7563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699643 | | 3 7 | 1 1 | 129 | | -0.699643 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.005094 | | 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.007925 | | 5 1 1 1 | 25 3 2 1 | 53 3 | (-) 339 | -0.004899 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.017889 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.017889 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.006970 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.006970 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.005094 | | 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | 0.007925 | | 6 1 2 1 | 12 3 1 1 | 68 3 | (-) 354 | 0.004899 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004725 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004520 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004725 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.004520 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 8022 | -0.006281 | | 3 2 7 2 | 14 2 1 1 | 142 56 | (-) 8007 | 0.005585 | | 3 2 7 2 | 13 3 1 1 | 141 57 | (-) 8149 | 0.004289 | | 2 3 6 3 | 14 2 1 1 | 127 71 | (-) 10137 | 0.006281 | | 3 3 7 3 | 14 2 1 1 | 142 71 | (-) 10152 | -0.005585 | | 3 3 7 3 | 13 3 1 1 | 141 72 | (-) 10294 | -0.004289 | | 1 5 5 5 | 26 2 1 1 | 112 86 | (-) 12267 | -0.006182 | | 2 5 6 5 | 14 2 1 1 | 127 86 | (-) 12282 | 0.006182 | | 5 6 1 6 | 3 1 2 1 | 31 113 | (-) 16047 | 0.005014 | | 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | -0.009737 | | 5 6 1 6 | 2 2 1 1 | 2 114 | (-) 16161 | 0.004628 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.013295 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.017031 | | 5 6 1 6 | 16 2 1 1 | 16 114 | (+) 16175 | 0.006663 | | 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | -0.005996 | | 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.007026 | | 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.011928 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.005502 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.005695 | | 6 6 2 6 | 6 1 1 1 | 62 113 | (+) 16078 | -0.004547 | | 6 6 2 6 | 6 1 1 1 | 62 113 | (-) 16078 | 0.006197 | | 7 6 3 6 | 14 1 1 1 | 85 113 | (-) 16101 | 0.007075 | | 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.006983 | | 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.007959 | | 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.009065 | | 7 6 3 6 | 10 5 1 1 | 81 117 | (-) 16669 | 0.004428 | | 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.008092 | | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.019603 | | 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.007242 | | 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | -0.006607 | | 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | 0.004921 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.009268 | | 2 6 6 6 | 4 1 1 1 | 117 113 | (-) 16133 | 0.006789 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.019358 | | 5 7 1 7 | 16 1 1 1 | 16 128 | (-) 18177 | -0.005014 | | 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | 0.007026 | | 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | -0.011928 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.005502 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005695 | | 5 7 1 7 | 19 1 2 1 | 47 128 | (+) 18208 | 0.004547 | | 5 7 1 7 | 19 1 2 1 | 47 128 | (-) 18208 | -0.006197 | | 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | 0.009737 | | 5 7 1 7 | 2 2 1 1 | 2 129 | (-) 18306 | -0.004628 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | 0.004591 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.019603 | | 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.006801 | | 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.006607 | | 6 7 2 7 | 12 3 1 1 | 68 130 | (+) 18515 | -0.006625 | | 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.004921 | | 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | 0.005192 | | 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | -0.007242 | | 7 7 3 7 | 14 1 1 1 | 85 128 | (-) 18246 | -0.007075 | | 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | -0.006983 | | 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | -0.007959 | | 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | 0.009065 | | 7 7 3 7 | 10 5 1 1 | 81 132 | (-) 18814 | -0.004428 | | 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | -0.008092 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.009268 | | 1 7 5 7 | 16 1 1 1 | 102 128 | (-) 18263 | -0.006789 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.017031 | | 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | 0.005996 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.019358 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.004534 | | 6 1 1 2 | 1 2 1 1 | 1 32 | (+) 23903 | 0.004510 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.016243 | | 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.005404 | | 6 6 1 5 | 2 2 2 1 | 17 67 | (-) 27979 | -0.005099 | | 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.005252 | | 5 6 2 5 | 3 2 1 1 | 33 67 | (-) 27995 | 0.004718 | | 5 6 2 5 | 28 2 1 1 | 58 67 | (-) 28020 | -0.004624 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004743 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (-) 28043 | 0.004334 | | 1 6 6 5 | 1 2 1 1 | 82 67 | (+) 28044 | -0.004138 | | 1 6 6 5 | 1 2 1 1 | 82 67 | (-) 28044 | 0.005309 | | 1 6 6 5 | 3 2 1 1 | 84 67 | (-) 28046 | 0.005030 | | 4 6 7 5 | 1 2 1 1 | 109 67 | (-) 28071 | -0.004164 | | 5 5 2 6 | 1 2 1 1 | 31 82 | (-) 29733 | 0.004762 | | 5 5 2 6 | 3 2 1 1 | 33 82 | (-) 29735 | -0.004855 | | 5 5 2 6 | 28 2 1 1 | 58 82 | (-) 29760 | 0.004901 | | 4 5 7 6 | 1 2 1 1 | 109 82 | (+) 29811 | -0.006706 | | 4 5 7 6 | 1 2 1 1 | 109 82 | (-) 29811 | 0.004912 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.004534 | | 7 1 1 3 | 1 2 1 1 | 1 40 | (+) 38287 | -0.004510 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.016243 | | 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | 0.005404 | | 7 7 1 5 | 2 2 2 1 | 17 67 | (-) 41435 | 0.005099 | | 8 7 2 5 | 1 2 1 1 | 31 67 | (-) 41449 | 0.004624 | | 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | -0.005252 | | 5 7 3 5 | 3 2 1 1 | 41 67 | (-) 41459 | 0.004718 | | 3 7 5 5 | 15 2 1 1 | 81 67 | (-) 41499 | 0.004164 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004743 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (-) 41507 | -0.004334 | | 1 7 7 5 | 1 2 1 1 | 90 67 | (+) 41508 | 0.004138 | | 1 7 7 5 | 1 2 1 1 | 90 67 | (-) 41508 | -0.005309 | | 1 7 7 5 | 3 2 1 1 | 92 67 | (-) 41510 | 0.005030 | | 8 5 2 7 | 1 2 1 1 | 31 90 | (-) 44117 | -0.004901 | | 5 5 3 7 | 1 2 1 1 | 39 90 | (-) 44125 | -0.004762 | | 5 5 3 7 | 3 2 1 1 | 41 90 | (-) 44127 | -0.004855 | | 3 5 5 7 | 15 2 1 1 | 81 90 | (-) 44167 | -0.004912 | | 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | 0.004591 | | 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | 0.006801 | | 6 7 3 6 | 3 1 1 1 | 34 55 | (+) 51788 | -0.006625 | | 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.005192 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.013295 | | 2 7 7 6 | 2 1 1 1 | 71 55 | (+) 51825 | 0.006663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.004079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0696 % Double Excitation Contribution (+/-): 0.2590 % / 0.6715 % ||T1||/||T2|| : 10.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.872671 | | 5 1 | 2 2 | 30 | | 0.441849 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.023800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019292 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5664979191 15.4151925319 2 0.7380934277 20.0845438435 3 0.9386339703 25.5415295988 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.524048874930344 @@ 6 2 -198.352453366390336 @@ 6 3 -198.151912823754628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5295 % Double Excitation Contribution : 3.4705 % ||T1||/||T2|| : 5.2739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.965773 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.048932 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.037798 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.060303 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.044874 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.042270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196499 Printed all double excitations greater than 0.037259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4049 % Double Excitation Contribution : 3.5951 % ||T1||/||T2|| : 5.1784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.959183 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.047339 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.061637 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.048392 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.042335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196372 Printed all double excitations greater than 0.037921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8468 % Double Excitation Contribution : 5.1532 % ||T1||/||T2|| : 4.2901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.890346 | | 5 2 | 2 1 | 32 | | 0.345862 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.085303 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.061813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194779 Printed all double excitations greater than 0.045402 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5525699972 15.0361944963 2 0.7344302386 19.9848633981 3 0.9024482726 24.5568666745 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.537976796887278 @@ 6 2 -198.356116555468361 @@ 6 3 -198.188098521503747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9303 % Double Excitation Contribution (+/-): 0.3001 % / 0.7695 % ||T1||/||T2|| : 9.6171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.978970 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.024617 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.022004 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.026556 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.023136 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.022502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8518 % Double Excitation Contribution (+/-): 0.3075 % / 0.8407 % ||T1||/||T2|| : 9.2784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.973719 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.024164 | | 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.021585 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.028983 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.024746 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.022341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4855 % Double Excitation Contribution (+/-): 0.3639 % / 1.1506 % ||T1||/||T2|| : 8.0641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.850613 | | 5 2 | 2 1 | 32 | | 0.456732 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.028130 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.041388 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.028623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024613 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5664979191 15.4151925319 2 0.7380934277 20.0845438435 3 0.9386339703 25.5415295988 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.524048874930315 @@ 7 2 -198.352453366390307 @@ 7 3 -198.151912823754657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5295 % Double Excitation Contribution : 3.4705 % ||T1||/||T2|| : 5.2739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.965773 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.048932 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.037798 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.060303 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.042270 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.044874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196499 Printed all double excitations greater than 0.037259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4049 % Double Excitation Contribution : 3.5951 % ||T1||/||T2|| : 5.1784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.959183 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.047339 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.048392 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.061637 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.042335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196372 Printed all double excitations greater than 0.037921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8468 % Double Excitation Contribution : 5.1532 % ||T1||/||T2|| : 4.2901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.890346 | | 5 3 | 2 1 | 40 | | 0.345862 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.085303 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.061813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194779 Printed all double excitations greater than 0.045402 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5525699972 15.0361944963 2 0.7344302386 19.9848633981 3 0.9024482726 24.5568666745 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.537976796887250 @@ 7 2 -198.356116555468333 @@ 7 3 -198.188098521503747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9303 % Double Excitation Contribution (+/-): 0.3001 % / 0.7695 % ||T1||/||T2|| : 9.6171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.978970 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.024617 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.022004 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.026556 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.022502 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.023136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8518 % Double Excitation Contribution (+/-): 0.3075 % / 0.8407 % ||T1||/||T2|| : 9.2784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.973719 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.024164 | | 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.021585 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.024746 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.028983 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.022341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4855 % Double Excitation Contribution (+/-): 0.3639 % / 1.1506 % ||T1||/||T2|| : 8.0641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.850613 | | 5 3 | 2 1 | 40 | | 0.456732 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.028130 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.041388 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.028623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024613 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6535197574 17.7831772086 2 0.6570403362 17.8789770305 3 1.2450553506 33.8796795081 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.437027036628223 @@ 8 2 -198.433506457845937 @@ 8 3 -197.845491443464113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6805 % Double Excitation Contribution : 3.3195 % ||T1||/||T2|| : 5.3968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.692871 | | 3 6 | 1 1 | 55 | | 0.692871 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.040636 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.040636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8194 % Double Excitation Contribution : 3.1806 % ||T1||/||T2|| : 5.5173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.693204 | | 3 6 | 1 1 | 55 | | -0.693204 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.040160 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.040160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196794 Printed all double excitations greater than 0.035668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9582 % Double Excitation Contribution : 5.0418 % ||T1||/||T2|| : 4.3398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.686645 | | 7 2 | 1 1 | 17 | | 0.686514 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.062605 | | 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.062617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044908 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6422875738 17.4775339429 2 0.6577199309 17.8974697435 3 1.2375739635 33.6761006084 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.448259220311769 @@ 8 2 -198.432826863125314 @@ 8 3 -197.852972830596968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9603 % Double Excitation Contribution (+/-): 0.2808 % / 0.7588 % ||T1||/||T2|| : 9.7563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.699643 | | 3 6 | 1 1 | 55 | | 0.699643 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.005094 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005094 | | 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | -0.004899 | | 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | -0.004899 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.007925 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.007925 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.017889 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.017889 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006970 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.004725 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.004520 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.004725 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.004520 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006970 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.006861 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | 0.005006 | | 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004550 | | 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004550 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005006 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | 0.006861 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006182 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006182 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.007982 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006325 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.006584 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.007742 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.004785 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008017 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.004166 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005968 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.013296 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.006663 | | 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | 0.004443 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.004785 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | 0.004591 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.007742 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | -0.004166 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.005968 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008017 | | 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004443 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006325 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.006584 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007460 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.007982 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.004534 | | 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | 0.004509 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.016244 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005404 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005099 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004717 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005252 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004623 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005029 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.004743 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.004334 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | -0.004138 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | 0.005308 | | 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | -0.004164 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.004856 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.004762 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.004901 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | -0.006705 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | 0.004912 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.004534 | | 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | 0.004509 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.016244 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005404 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005099 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005252 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.004623 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.004717 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.004743 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.004334 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | -0.004138 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | 0.005308 | | 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | 0.004164 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005029 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | 0.004762 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004901 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004856 | | 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | -0.004912 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.012592 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007256 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.005014 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.009268 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006789 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.007650 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007026 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011928 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.005502 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.005696 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.019563 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008609 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.004547 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006197 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.013296 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.016828 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.006663 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007124 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | -0.004591 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.014088 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007460 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008078 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.004547 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006197 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.019563 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008609 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.012592 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007256 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.014088 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008078 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005014 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009268 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006789 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.007650 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007026 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011928 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.005502 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.005696 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.016828 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.007124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.004079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8934 % Double Excitation Contribution (+/-): 0.2990 % / 0.8077 % ||T1||/||T2|| : 9.4532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700589 | | 3 6 | 1 1 | 55 | | -0.700589 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005106 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005106 | | 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | 0.004918 | | 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | -0.004918 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.007889 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.007889 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.017924 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.017924 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006952 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005031 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.004906 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005031 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.004906 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006952 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.007042 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | 0.005060 | | 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | -0.004603 | | 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004603 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005060 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | 0.007042 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.006496 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006496 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008037 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006699 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.006635 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010042 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.006086 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008194 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005128 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005754 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.013821 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.007279 | | 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004281 | | 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | -0.004437 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.006086 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | 0.004428 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.010042 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.005128 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005754 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008194 | | 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004437 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.006699 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.006635 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007533 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008037 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.004588 | | 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | -0.004454 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.016232 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005363 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005237 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004827 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005291 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004827 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004341 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.004650 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.004393 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | -0.004394 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | 0.005618 | | 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | -0.004341 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.004969 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.004290 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.004969 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.008459 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.007165 | | 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | 0.004675 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.004588 | | 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | 0.004454 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.016232 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005363 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005237 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.005291 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004827 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004827 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | -0.004650 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.004393 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | 0.004394 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | -0.005618 | | 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | -0.004341 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | 0.004341 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | 0.004290 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004969 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004969 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.007165 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.012537 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007257 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.005071 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.009330 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006866 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.007702 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.006913 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.012066 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.005462 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.005628 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.019779 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008656 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.004514 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006182 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.013821 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.017356 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007279 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006919 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.004428 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.016493 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007533 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008233 | | 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004281 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.004514 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006182 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.019779 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008656 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.012537 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007257 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.016493 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008233 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005071 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009330 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006866 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.007702 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.006913 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.012066 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.005462 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.005628 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.017356 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.006919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.004208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3256 % Double Excitation Contribution (+/-): 0.4367 % / 1.2377 % ||T1||/||T2|| : 7.6631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.697574 | | 7 2 | 1 1 | 17 | | 0.697588 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.026331 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.032130 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.026330 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.032129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025880 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.0905467940717699 Iter. 1: Coupled cluster CC3 energy : -199.1043845358774433 Iter. 2: Coupled cluster CC3 energy : -199.1040713615342099 Iter. 3: Coupled cluster CC3 energy : -199.1042582885000058 Iter. 4: Coupled cluster CC3 energy : -199.1042885944768841 Iter. 5: Coupled cluster CC3 energy : -199.1042811060655708 Iter. 6: Coupled cluster CC3 energy : -199.1042814490526496 Iter. 7: Coupled cluster CC3 energy : -199.1042815690924783 Iter. 8: Coupled cluster CC3 energy : -199.1042815189734370 Iter. 9: Coupled cluster CC3 energy : -199.1042815176525949 CC3 energy converged to within 0.10D-07 is -199.104281517653 Final 2-norm of the CC vector function: 2.62340895D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5537679839 Total RSTAR energy: -199.0905467941 Total CC3 energy: -199.1042815177 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.007931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8252185141 22.4553380439 2 0.8899850090 24.2177240208 3 1.0070168204 27.4023216056 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.279063003567842 @@ 1 2 -198.214296508661306 @@ 1 3 -198.097264697259732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0826 % Double Excitation Contribution : 3.9174 % ||T1||/||T2|| : 4.9525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.686902 | | 7 7 | 1 1 | 128 | | -0.686902 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.043049 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.043049 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053784 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0730 % Double Excitation Contribution : 4.9270 % ||T1||/||T2|| : 4.3928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.665586 | | 7 7 | 1 1 | 128 | | 0.665586 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053549 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.084186 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.053549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6235 % Double Excitation Contribution : 4.3765 % ||T1||/||T2|| : 4.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.933805 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.048280 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.056530 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.056530 | | 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.062869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.195575 Printed all double excitations greater than 0.041840 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.007017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825216 22.455279 2 0.889982 24.217638 3 1.007015 27.402267 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.097266703938459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0826 % Double Excitation Contribution : 3.9174 % ||T1||/||T2|| : 4.9525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.686902 | | 7 7 | 1 1 | 128 | | -0.686902 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.043049 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.043049 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053784 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0730 % Double Excitation Contribution : 4.9270 % ||T1||/||T2|| : 4.3928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.665586 | | 7 7 | 1 1 | 128 | | 0.665586 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053549 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.084186 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.053549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6235 % Double Excitation Contribution : 4.3765 % ||T1||/||T2|| : 4.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.933806 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.048280 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.056530 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.056530 | | 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.062869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.195575 Printed all double excitations greater than 0.041840 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= 0.889982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825074 22.451405 2 0.889783 24.212225 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= 0.889783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825074 22.451393 2 0.889782 24.212207 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.214499237403629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1130 % Double Excitation Contribution : 3.8870 % ||T1||/||T2|| : 4.9726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.687012 | | 7 7 | 1 1 | 128 | | -0.687012 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.042839 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.042839 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053399 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196074 Printed all double excitations greater than 0.039431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1251 % Double Excitation Contribution : 4.8749 % ||T1||/||T2|| : 4.4174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.665856 | | 7 7 | 1 1 | 128 | | 0.665856 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053101 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.083317 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.053101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.195064 Printed all double excitations greater than 0.044158 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824998 22.449348 Converged root to diff. 0.000075 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.279283126079463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1277 % Double Excitation Contribution : 3.8723 % ||T1||/||T2|| : 4.9824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.687069 | | 7 7 | 1 1 | 128 | | -0.687069 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.042722 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.042722 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053205 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196089 Printed all double excitations greater than 0.039356 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.962918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7873873074 21.4258985447 2 0.8115605571 22.0836861291 3 0.9634160531 26.2158843739 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.316894210216816 @@ 1 2 -198.292720960544415 @@ 1 3 -198.140865464589666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9084 % Double Excitation Contribution (+/-): 0.5100 % / 0.5815 % ||T1||/||T2|| : 9.5190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.674094 | | 7 7 | 1 1 | 128 | | 0.674094 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.035926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7131 % Double Excitation Contribution (+/-): 0.3366 % / 0.9503 % ||T1||/||T2|| : 8.7582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.691308 | | 7 7 | 1 1 | 128 | | 0.691308 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.043242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5937 % Double Excitation Contribution (+/-): 0.4140 % / 0.9923 % ||T1||/||T2|| : 8.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.956264 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.029118 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.029118 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.036008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023717 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= 0.963416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787389 21.425943 2 0.811562 22.083733 3 0.963418 26.215928 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.140863866718320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9084 % Double Excitation Contribution (+/-): 0.5100 % / 0.5815 % ||T1||/||T2|| : 9.5190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.674094 | | 7 7 | 1 1 | 128 | | 0.674094 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.035926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7131 % Double Excitation Contribution (+/-): 0.3366 % / 0.9503 % ||T1||/||T2|| : 8.7582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.691308 | | 7 7 | 1 1 | 128 | | 0.691308 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.043242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5937 % Double Excitation Contribution (+/-): 0.4140 % / 0.9923 % ||T1||/||T2|| : 8.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.956264 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.029118 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.029118 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.036008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023717 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= 0.811562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787139 21.419133 2 0.811340 22.077695 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= 0.811340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787138 21.419115 2 0.811340 22.077677 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.292941809129104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9183 % Double Excitation Contribution (+/-): 0.5039 % / 0.5778 % ||T1||/||T2|| : 9.5630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.674146 | | 7 7 | 1 1 | 128 | | 0.674146 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.035538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7254 % Double Excitation Contribution (+/-): 0.3336 % / 0.9410 % ||T1||/||T2|| : 8.8009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.691365 | | 7 7 | 1 1 | 128 | | 0.691365 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.042810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022580 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.787138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787109 21.418314 Converged root to diff. 0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.317172944267213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9198 % Double Excitation Contribution (+/-): 0.5030 % / 0.5772 % ||T1||/||T2|| : 9.5697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.674154 | | 7 7 | 1 1 | 128 | | 0.674154 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.035484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020786 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.991805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5248232049 14.2811658722 2 0.7522268011 20.4691324970 3 0.9898818770 26.9360560786 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.579458312703196 @@ 2 2 -198.352054716579147 @@ 2 3 -198.114399640613044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9676 % Double Excitation Contribution : 4.0324 % ||T1||/||T2|| : 4.8784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.920090 | | 5 6 | 2 1 | 82 | | 0.304180 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.051147 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.040671 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.046318 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.061568 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.052215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195926 Printed all double excitations greater than 0.040162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9482 % Double Excitation Contribution : 4.0518 % ||T1||/||T2|| : 4.8662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.301810 | | 5 6 | 2 1 | 82 | | 0.909935 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.051863 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.064156 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.055256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195906 Printed all double excitations greater than 0.040258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9588 % Double Excitation Contribution : 7.0412 % ||T1||/||T2|| : 3.6335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.942562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.056098 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.065768 | | 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.055032 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.106052 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.077399 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.062575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192830 Printed all double excitations greater than 0.053071 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= 0.989882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524820 14.281070 2 0.752227 20.469125 3 0.989881 26.936039 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.114400283125917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9676 % Double Excitation Contribution : 4.0324 % ||T1||/||T2|| : 4.8784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.920093 | | 5 6 | 2 1 | 82 | | 0.304171 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.051148 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.040671 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.046318 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.061569 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.052215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195926 Printed all double excitations greater than 0.040162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9482 % Double Excitation Contribution : 4.0518 % ||T1||/||T2|| : 4.8663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.301794 | | 5 6 | 2 1 | 82 | | 0.909940 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.051862 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.064154 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.055256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195906 Printed all double excitations greater than 0.040258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9600 % Double Excitation Contribution : 7.0400 % ||T1||/||T2|| : 3.6338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.942567 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.056093 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.065758 | | 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.055023 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.106049 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.077382 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.062567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192832 Printed all double excitations greater than 0.053066 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= 0.752227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524575 14.274404 2 0.752328 20.471884 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= 0.752328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524575 14.274408 2 0.752328 20.471884 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.351953597840577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0299 % Double Excitation Contribution : 3.9701 % ||T1||/||T2|| : 4.9182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.920746 | | 5 6 | 2 1 | 82 | | 0.303323 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.050045 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.040100 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.045926 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.060493 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.052002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0134 % Double Excitation Contribution : 3.9866 % ||T1||/||T2|| : 4.9075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.300585 | | 5 6 | 2 1 | 82 | | 0.910686 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.050478 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.062720 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.055128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195973 Printed all double excitations greater than 0.039933 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524392 14.269426 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524392 14.269419 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 -198.579889990216031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0808 % Double Excitation Contribution : 3.9192 % ||T1||/||T2|| : 4.9513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.921258 | | 5 6 | 2 1 | 82 | | 0.302683 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.049154 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.039640 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.045595 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.059622 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.051818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.039594 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.966286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4838827473 13.1671193499 2 0.7130821823 19.4039532351 3 0.9648583540 26.2551313778 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.620398770333338 @@ 2 2 -198.391199335381316 @@ 2 3 -198.139423163692754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7738 % Double Excitation Contribution (+/-): 0.3318 % / 0.8944 % ||T1||/||T2|| : 8.9751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.879669 | | 5 6 | 2 1 | 82 | | 0.423710 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.028698 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.025865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5954 % Double Excitation Contribution (+/-): 0.3628 % / 1.0418 % ||T1||/||T2|| : 8.3782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.425266 | | 5 6 | 2 1 | 82 | | 0.872075 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.023958 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.030068 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.026135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6729 % Double Excitation Contribution (+/-): 0.6200 % / 1.7071 % ||T1||/||T2|| : 6.4786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.929627 | | 1 2 | 2 1 | 32 | | -0.203955 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | -0.032355 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.039159 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.051834 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.047093 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.032360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030510 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= 0.964858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483879 13.167013 2 0.713079 19.403871 3 0.964853 26.254979 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.139428754896443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7738 % Double Excitation Contribution (+/-): 0.3318 % / 0.8944 % ||T1||/||T2|| : 8.9750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.879676 | | 5 6 | 2 1 | 82 | | 0.423697 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.028699 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.025865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5954 % Double Excitation Contribution (+/-): 0.3628 % / 1.0418 % ||T1||/||T2|| : 8.3782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.425248 | | 5 6 | 2 1 | 82 | | 0.872083 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.023957 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.030068 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.026135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6729 % Double Excitation Contribution (+/-): 0.6200 % / 1.7071 % ||T1||/||T2|| : 6.4786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.929627 | | 1 2 | 2 1 | 32 | | -0.203955 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | -0.032355 | | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.039158 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.051834 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.047093 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.032360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030510 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= 0.713079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483678 13.161549 2 0.713085 19.404029 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.391196550574563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7921 % Double Excitation Contribution (+/-): 0.3266 % / 0.8813 % ||T1||/||T2|| : 9.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.880376 | | 5 6 | 2 1 | 82 | | 0.422565 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.028195 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.025752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6225 % Double Excitation Contribution (+/-): 0.3550 % / 1.0225 % ||T1||/||T2|| : 8.4615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.423744 | | 5 6 | 2 1 | 82 | | 0.872962 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.029271 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.025430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023473 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483542 13.157857 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483542 13.157850 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 -198.620739426368033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8064 % Double Excitation Contribution (+/-): 0.3226 % / 0.8710 % ||T1||/||T2|| : 9.0984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.880905 | | 5 6 | 2 1 | 82 | | 0.421713 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.027796 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.025662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021850 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.991805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5248232049 14.2811658722 2 0.7522268011 20.4691324970 3 0.9898818770 26.9360560786 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.579458312703139 @@ 3 2 -198.352054716579119 @@ 3 3 -198.114399640613044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9676 % Double Excitation Contribution : 4.0324 % ||T1||/||T2|| : 4.8784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.920090 | | 5 7 | 2 1 | 90 | | 0.304180 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.040671 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.046318 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.051147 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.061568 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.052215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195926 Printed all double excitations greater than 0.040162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9482 % Double Excitation Contribution : 4.0518 % ||T1||/||T2|| : 4.8662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.301810 | | 5 7 | 2 1 | 90 | | 0.909935 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.051863 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.064156 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.055256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195906 Printed all double excitations greater than 0.040258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9588 % Double Excitation Contribution : 7.0412 % ||T1||/||T2|| : 3.6335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.942562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.056098 | | 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.055032 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.065768 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.062575 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.106052 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.077399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192830 Printed all double excitations greater than 0.053071 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= 0.989882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524820 14.281070 2 0.752227 20.469125 3 0.989881 26.936039 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.114400283125917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9676 % Double Excitation Contribution : 4.0324 % ||T1||/||T2|| : 4.8784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.920093 | | 5 7 | 2 1 | 90 | | 0.304171 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.040671 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.046318 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.051148 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.061569 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.052215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195926 Printed all double excitations greater than 0.040162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9482 % Double Excitation Contribution : 4.0518 % ||T1||/||T2|| : 4.8663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.301794 | | 5 7 | 2 1 | 90 | | 0.909940 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.051862 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.064154 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.055256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195906 Printed all double excitations greater than 0.040258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9600 % Double Excitation Contribution : 7.0400 % ||T1||/||T2|| : 3.6338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.942567 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.056093 | | 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.055023 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.065758 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.062567 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.106049 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.077382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192832 Printed all double excitations greater than 0.053066 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= 0.752227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524575 14.274404 2 0.752328 20.471884 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= 0.752328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524575 14.274408 2 0.752328 20.471884 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.351953597840549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0299 % Double Excitation Contribution : 3.9701 % ||T1||/||T2|| : 4.9182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.920746 | | 5 7 | 2 1 | 90 | | 0.303323 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.040100 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.045926 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.050045 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.060493 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.052002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0134 % Double Excitation Contribution : 3.9866 % ||T1||/||T2|| : 4.9075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.300585 | | 5 7 | 2 1 | 90 | | 0.910686 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.050478 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.062720 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.055128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195973 Printed all double excitations greater than 0.039933 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524392 14.269426 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524392 14.269419 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 -198.579889990216003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0808 % Double Excitation Contribution : 3.9192 % ||T1||/||T2|| : 4.9513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.921258 | | 5 7 | 2 1 | 90 | | 0.302683 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.039640 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.045595 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.049154 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.059622 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.051818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.039594 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.966286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4838827473 13.1671193499 2 0.7130821823 19.4039532351 3 0.9648583540 26.2551313778 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.620398770333310 @@ 3 2 -198.391199335381287 @@ 3 3 -198.139423163692754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7738 % Double Excitation Contribution (+/-): 0.3318 % / 0.8944 % ||T1||/||T2|| : 8.9751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.879669 | | 5 7 | 2 1 | 90 | | 0.423710 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.028698 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.025865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5954 % Double Excitation Contribution (+/-): 0.3628 % / 1.0418 % ||T1||/||T2|| : 8.3782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.425266 | | 5 7 | 2 1 | 90 | | 0.872075 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.030068 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.026135 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.023958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6729 % Double Excitation Contribution (+/-): 0.6200 % / 1.7071 % ||T1||/||T2|| : 6.4786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.929627 | | 1 3 | 2 1 | 40 | | -0.203955 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | -0.032355 | | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.039159 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.032360 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.051834 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.047093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030510 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= 0.964858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483879 13.167013 2 0.713079 19.403871 3 0.964853 26.254979 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.139428754896443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7738 % Double Excitation Contribution (+/-): 0.3318 % / 0.8944 % ||T1||/||T2|| : 8.9750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.879676 | | 5 7 | 2 1 | 90 | | 0.423697 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.028699 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.025865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5954 % Double Excitation Contribution (+/-): 0.3628 % / 1.0418 % ||T1||/||T2|| : 8.3782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.425248 | | 5 7 | 2 1 | 90 | | 0.872083 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.030068 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.026135 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.023957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6729 % Double Excitation Contribution (+/-): 0.6200 % / 1.7071 % ||T1||/||T2|| : 6.4786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.929627 | | 1 3 | 2 1 | 40 | | -0.203955 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | -0.032355 | | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.039158 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.032360 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.051834 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.047093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030510 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= 0.713079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483678 13.161549 2 0.713085 19.404029 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.391196550574534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7921 % Double Excitation Contribution (+/-): 0.3266 % / 0.8813 % ||T1||/||T2|| : 9.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.880376 | | 5 7 | 2 1 | 90 | | 0.422565 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.028195 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.025752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6225 % Double Excitation Contribution (+/-): 0.3550 % / 1.0225 % ||T1||/||T2|| : 8.4615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.423744 | | 5 7 | 2 1 | 90 | | 0.872962 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.029271 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.025430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023473 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483542 13.157857 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483542 13.157850 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 -198.620739426368004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8064 % Double Excitation Contribution (+/-): 0.3226 % / 0.8710 % ||T1||/||T2|| : 9.0984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.880905 | | 5 7 | 2 1 | 90 | | 0.421713 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.027796 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.025662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021850 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.073114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8253053700 22.4577015136 2 0.8262569328 22.4835948552 3 1.0714020749 29.1543335025 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.278976147651747 @@ 4 2 -198.278024584829524 @@ 4 3 -198.032879442786196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4134 % Double Excitation Contribution : 4.5866 % ||T1||/||T2|| : 4.5610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.684500 | | 7 6 | 1 1 | 55 | | 0.684501 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.055834 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051813 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.055834 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.051813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195360 Printed all double excitations greater than 0.042833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8661 % Double Excitation Contribution : 4.1339 % ||T1||/||T2|| : 4.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.685322 | | 7 6 | 1 1 | 55 | | 0.685334 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.049352 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.049352 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.049351 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195822 Printed all double excitations greater than 0.040664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0461 % Double Excitation Contribution : 7.9539 % ||T1||/||T2|| : 3.4018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.673398 | | 3 2 | 1 1 | 17 | | 0.673415 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.074920 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.066432 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.057495 | | 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.074918 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.057493 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.066430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191881 Printed all double excitations greater than 0.056405 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.071402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825302 22.457610 2 0.826253 22.483495 3 1.071400 29.154289 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.032881072498100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4134 % Double Excitation Contribution : 4.5866 % ||T1||/||T2|| : 4.5610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.684500 | | 7 6 | 1 1 | 55 | | 0.684501 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.055834 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051813 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.055834 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.051813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195360 Printed all double excitations greater than 0.042833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8661 % Double Excitation Contribution : 4.1339 % ||T1||/||T2|| : 4.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.685322 | | 7 6 | 1 1 | 55 | | 0.685334 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.049352 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.049352 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.049351 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195822 Printed all double excitations greater than 0.040664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0461 % Double Excitation Contribution : 7.9539 % ||T1||/||T2|| : 3.4018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.673398 | | 3 2 | 1 1 | 17 | | 0.673415 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.074920 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.066432 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.057495 | | 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.074918 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.057493 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.066430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191881 Printed all double excitations greater than 0.056405 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= 0.826253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825001 22.449419 2 0.825912 22.474217 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= 0.825912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825000 22.449403 2 0.825912 22.474200 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.278369830933684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4945 % Double Excitation Contribution : 4.5055 % ||T1||/||T2|| : 4.6038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.684801 | | 7 6 | 1 1 | 55 | | 0.684801 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.055049 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051009 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.055049 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.051009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9348 % Double Excitation Contribution : 4.0652 % ||T1||/||T2|| : 4.8579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.685587 | | 7 6 | 1 1 | 55 | | 0.685587 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.048559 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.048559 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.048559 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.048559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195893 Printed all double excitations greater than 0.040325 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824999 22.449361 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.279282649583507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4945 % Double Excitation Contribution : 4.5055 % ||T1||/||T2|| : 4.6038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.684801 | | 7 6 | 1 1 | 55 | | 0.684801 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.055049 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051009 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.055049 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.051009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042452 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.066158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8117228939 22.0881035369 2 0.8259700094 22.4757872712 3 1.0498679258 28.5683594977 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.292558623791706 @@ 4 2 -198.278311508272139 @@ 4 3 -198.054413591886089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7038 % Double Excitation Contribution (+/-): 0.3387 % / 0.9575 % ||T1||/||T2|| : 8.7264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.691274 | | 7 6 | 1 1 | 55 | | 0.691273 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023435 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5192 % Double Excitation Contribution (+/-): 0.3575 % / 1.1233 % ||T1||/||T2|| : 8.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.694855 | | 7 6 | 1 1 | 55 | | 0.694856 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.026945 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7193 % Double Excitation Contribution (+/-): 2.7933 % / 94.4873 % ||T1||/||T2|| : 0.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.106865 | | 3 2 | 1 1 | 17 | | -0.106865 | | 6 7 | 1 1 | 70 | | -0.043000 | | 7 6 | 1 1 | 55 | | 0.043000 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.662879 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.441560 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.441560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9251 Printed all single excitations greater than 0.032981 Printed all double excitations greater than 0.197262 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.049868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811699 22.087449 2 0.825949 22.475206 3 1.050618 28.588770 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.050618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811702 22.087523 2 0.825951 22.475281 3 1.050584 28.587855 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.053697151766841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7053 % Double Excitation Contribution (+/-): 0.3384 % / 0.9564 % ||T1||/||T2|| : 8.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.691281 | | 7 6 | 1 1 | 55 | | 0.691281 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023409 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5210 % Double Excitation Contribution (+/-): 0.3571 % / 1.1219 % ||T1||/||T2|| : 8.1618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.694862 | | 7 6 | 1 1 | 55 | | 0.694862 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.026921 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8333 % Double Excitation Contribution (+/-): 2.7933 % / 94.3734 % ||T1||/||T2|| : 0.1708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.109630 | | 3 2 | 1 1 | 17 | | -0.109630 | | 6 7 | 1 1 | 70 | | -0.042630 | | 7 6 | 1 1 | 55 | | 0.042630 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.661751 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.441737 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.441737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9251 Printed all single excitations greater than 0.033665 Printed all double excitations greater than 0.197146 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= 0.825951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811361 22.078266 2 0.825651 22.467096 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= 0.825651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811360 22.078240 2 0.825650 22.467070 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.278631875981773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7243 % Double Excitation Contribution (+/-): 0.3339 % / 0.9417 % ||T1||/||T2|| : 8.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.691363 | | 7 6 | 1 1 | 55 | | 0.691363 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023049 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5459 % Double Excitation Contribution (+/-): 0.3522 % / 1.1020 % ||T1||/||T2|| : 8.2322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.694955 | | 7 6 | 1 1 | 55 | | 0.694955 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.026554 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024117 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.811360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811346 22.077848 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.292935491102128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7255 % Double Excitation Contribution (+/-): 0.3336 % / 0.9409 % ||T1||/||T2|| : 8.8012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.691366 | | 7 6 | 1 1 | 55 | | 0.691366 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023032 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022579 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.939790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6556029566 17.8398639417 2 0.6829653485 18.5844325006 3 0.9396040228 25.5679260686 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.448678561034654 @@ 5 2 -198.421316169136361 @@ 5 3 -198.164677494891009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7513 % Double Excitation Contribution : 4.2487 % ||T1||/||T2|| : 4.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.689469 | | 3 7 | 1 1 | 129 | | 0.689469 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061155 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.054032 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061155 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.054032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195705 Printed all double excitations greater than 0.041225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3487 % Double Excitation Contribution : 4.6513 % ||T1||/||T2|| : 4.5276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.683277 | | 3 7 | 1 1 | 129 | | 0.683277 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.061034 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.046827 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.052610 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.046827 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061034 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.052610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195293 Printed all double excitations greater than 0.043134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5002 % Double Excitation Contribution : 4.4998 % ||T1||/||T2|| : 4.6069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.943148 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.077263 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.049286 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.049286 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.063463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042425 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= 0.939604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655603 17.839853 2 0.682965 18.584418 3 0.939604 25.567918 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.164677808616290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7513 % Double Excitation Contribution : 4.2487 % ||T1||/||T2|| : 4.7473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.689469 | | 3 7 | 1 1 | 129 | | 0.689469 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061155 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.054032 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061155 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.054032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195705 Printed all double excitations greater than 0.041225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3487 % Double Excitation Contribution : 4.6513 % ||T1||/||T2|| : 4.5276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.683277 | | 3 7 | 1 1 | 129 | | 0.683277 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.061034 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.046827 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.052610 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.046827 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061034 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.052610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195293 Printed all double excitations greater than 0.043134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5002 % Double Excitation Contribution : 4.4998 % ||T1||/||T2|| : 4.6069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.943148 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.077263 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.049286 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.049286 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.063463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042425 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= 0.682965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655248 17.830199 2 0.682513 18.572120 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= 0.682513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655247 17.830176 2 0.682512 18.572091 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.421769709937848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8235 % Double Excitation Contribution : 4.1765 % ||T1||/||T2|| : 4.7899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.689732 | | 3 7 | 1 1 | 129 | | 0.689732 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.060435 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.053292 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060435 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.053292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195779 Printed all double excitations greater than 0.040873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4385 % Double Excitation Contribution : 4.5615 % ||T1||/||T2|| : 4.5741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.683629 | | 3 7 | 1 1 | 129 | | 0.683629 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060232 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.046031 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.051791 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.046031 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060232 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.051791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042715 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.655247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655213 17.829240 Converged root to diff. 0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.449068993243060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8305 % Double Excitation Contribution : 4.1695 % ||T1||/||T2|| : 4.7941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.689758 | | 3 7 | 1 1 | 129 | | 0.689758 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.060360 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.053224 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060360 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.053224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195786 Printed all double excitations greater than 0.040839 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.882905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6242928003 16.9878712480 2 0.6447725555 17.5451537346 3 0.8833908822 24.0382887031 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.479988717368428 @@ 5 2 -198.459508962193667 @@ 5 3 -198.220890635453316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7827 % Double Excitation Contribution (+/-): 0.4193 % / 0.7980 % ||T1||/||T2|| : 9.0084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.694293 | | 3 7 | 1 1 | 129 | | 0.694293 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023704 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6563 % Double Excitation Contribution (+/-): 0.3648 % / 0.9790 % ||T1||/||T2|| : 8.5686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.698506 | | 3 7 | 1 1 | 129 | | -0.698506 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.023858 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.024295 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.023858 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.024295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8337 % Double Excitation Contribution (+/-): 0.3312 % / 0.8351 % ||T1||/||T2|| : 9.2056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.870214 | | 5 1 | 2 2 | 30 | | 0.443812 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.026178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021599 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= 0.883391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624295 16.987920 2 0.644774 17.545203 3 0.883392 24.038313 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.220889740281734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7827 % Double Excitation Contribution (+/-): 0.4193 % / 0.7980 % ||T1||/||T2|| : 9.0084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.694293 | | 3 7 | 1 1 | 129 | | 0.694293 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023704 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6563 % Double Excitation Contribution (+/-): 0.3648 % / 0.9790 % ||T1||/||T2|| : 8.5686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.698506 | | 3 7 | 1 1 | 129 | | -0.698506 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.023858 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.024295 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.023858 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.024295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8337 % Double Excitation Contribution (+/-): 0.3312 % / 0.8351 % ||T1||/||T2|| : 9.2056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.870214 | | 5 1 | 2 2 | 30 | | 0.443812 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.026178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021599 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= 0.644774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623895 16.977034 2 0.644413 17.535381 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= 0.644413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623893 16.977003 2 0.644412 17.535350 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.459869254670906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8018 % Double Excitation Contribution (+/-): 0.4122 % / 0.7860 % ||T1||/||T2|| : 9.0808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.694362 | | 3 7 | 1 1 | 129 | | 0.694362 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023326 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6777 % Double Excitation Contribution (+/-): 0.3589 % / 0.9633 % ||T1||/||T2|| : 8.6388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.698586 | | 3 7 | 1 1 | 129 | | -0.698586 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.023534 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023900 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.023534 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.023900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.022998 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.623893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623868 16.976317 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.480413338230449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8033 % Double Excitation Contribution (+/-): 0.4116 % / 0.7851 % ||T1||/||T2|| : 9.0864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.694367 | | 3 7 | 1 1 | 129 | | 0.694367 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023302 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021879 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.938634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5677938102 15.4504555218 2 0.7396593083 20.1271536237 3 0.9358607716 25.4660670234 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.536487707437232 @@ 6 2 -198.364622209313012 @@ 6 3 -198.168420746039118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5209 % Double Excitation Contribution : 4.4791 % ||T1||/||T2|| : 4.6180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.960986 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.054292 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.044648 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.074581 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.058045 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.043583 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.050276 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.044058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2738 % Double Excitation Contribution : 4.7262 % ||T1||/||T2|| : 4.4898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.953813 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.052051 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.075890 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.062177 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.050750 | | 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.044007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4105 % Double Excitation Contribution : 7.5895 % ||T1||/||T2|| : 3.4894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.876874 | | 5 2 | 2 1 | 32 | | 0.345257 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.100886 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.096413 | | 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.055158 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.067270 | | 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | 0.056442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055098 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= 0.935861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567788 15.450287 2 0.739653 20.126981 3 0.935859 25.466028 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.168422175419238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5209 % Double Excitation Contribution : 4.4791 % ||T1||/||T2|| : 4.6180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.960986 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.054292 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.044648 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.074581 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.058045 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.043583 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.050276 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.044058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2738 % Double Excitation Contribution : 4.7262 % ||T1||/||T2|| : 4.4898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.953813 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.052051 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.075890 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.062177 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.050750 | | 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.044007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4105 % Double Excitation Contribution : 7.5895 % ||T1||/||T2|| : 3.4894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.876875 | | 5 2 | 2 1 | 32 | | 0.345256 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.100886 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.096413 | | 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.055158 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.067270 | | 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | 0.056442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055098 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= 0.739653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567516 15.442895 2 0.739387 20.119753 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= 0.739387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567515 15.442880 2 0.739387 20.119739 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.364894701901477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5829 % Double Excitation Contribution : 4.4171 % ||T1||/||T2|| : 4.6518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.961287 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.054081 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.044226 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.073602 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.057097 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.043088 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.049757 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.043506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3436 % Double Excitation Contribution : 4.6564 % ||T1||/||T2|| : 4.5250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.954150 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.051873 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.074938 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.061221 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.050222 | | 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.043470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043158 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567314 15.437391 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567313 15.437381 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.536968173264796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6303 % Double Excitation Contribution : 4.3697 % ||T1||/||T2|| : 4.6781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.961524 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.053913 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.043902 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.072856 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.056377 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.042710 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.049362 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.043088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195582 Printed all double excitations greater than 0.041808 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.902448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5546848066 15.0937413872 2 0.7366326972 20.0447953458 3 0.9000761905 24.4923190373 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.549596711075964 @@ 6 2 -198.367648820428485 @@ 6 3 -198.204205327176453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6089 % Double Excitation Contribution (+/-): 0.3929 % / 0.9983 % ||T1||/||T2|| : 8.4192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977539 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.027332 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.024740 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.033230 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.029669 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.027077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4841 % Double Excitation Contribution (+/-): 0.4103 % / 1.1056 % ||T1||/||T2|| : 8.0601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.972160 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.026626 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.036114 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.026727 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.031630 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.026718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.024625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7775 % Double Excitation Contribution (+/-): 0.5128 % / 1.7097 % ||T1||/||T2|| : 6.6328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.845538 | | 5 2 | 2 1 | 32 | | 0.459169 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.032163 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049539 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.044142 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.033648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029816 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= 0.900076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554675 15.093486 2 0.736623 20.044531 3 0.900070 24.492159 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.204211208692755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6089 % Double Excitation Contribution (+/-): 0.3929 % / 0.9983 % ||T1||/||T2|| : 8.4192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977540 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.027332 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.024740 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.033230 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.029669 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.027077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4841 % Double Excitation Contribution (+/-): 0.4103 % / 1.1056 % ||T1||/||T2|| : 8.0601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.972160 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.026626 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.036114 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.026727 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.031630 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.026718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.024625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7775 % Double Excitation Contribution (+/-): 0.5128 % / 1.7097 % ||T1||/||T2|| : 6.6328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.845538 | | 5 2 | 2 1 | 32 | | 0.459169 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.032162 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049539 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.044142 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.033648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029816 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= 0.736623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554416 15.086421 2 0.736378 20.037857 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= 0.736378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554415 15.086397 2 0.736377 20.037832 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 -198.367904726594588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6252 % Double Excitation Contribution (+/-): 0.3883 % / 0.9865 % ||T1||/||T2|| : 8.4698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977615 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.027243 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.024647 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.032838 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.029283 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.026833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5032 % Double Excitation Contribution (+/-): 0.4050 % / 1.0919 % ||T1||/||T2|| : 8.1122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.972246 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.026548 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.035712 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.026339 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.031237 | | 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.026487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024469 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554162 15.079529 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554162 15.079507 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.550119830226834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6413 % Double Excitation Contribution (+/-): 0.3838 % / 0.9750 % ||T1||/||T2|| : 8.5204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977692 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.027152 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.024552 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.032458 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.028908 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.026594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023313 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.938634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5677938102 15.4504555218 2 0.7396593083 20.1271536237 3 0.9358607716 25.4660670234 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.536487707437175 @@ 7 2 -198.364622209312955 @@ 7 3 -198.168420746039118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5209 % Double Excitation Contribution : 4.4791 % ||T1||/||T2|| : 4.6180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.960986 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.054292 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.044648 | | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.043583 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.074581 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.044058 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.050276 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.058045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2738 % Double Excitation Contribution : 4.7262 % ||T1||/||T2|| : 4.4898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.953813 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.052051 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.062177 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.075890 | | 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.044007 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.050750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4105 % Double Excitation Contribution : 7.5895 % ||T1||/||T2|| : 3.4894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.876874 | | 5 3 | 2 1 | 40 | | 0.345257 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.100886 | | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.067270 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.096413 | | 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.055158 | | 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | 0.056442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055098 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= 0.935861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567788 15.450287 2 0.739653 20.126981 3 0.935859 25.466028 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.168422175419238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5209 % Double Excitation Contribution : 4.4791 % ||T1||/||T2|| : 4.6180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.960986 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.054292 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.044648 | | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.043583 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.074581 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.044058 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.050276 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.058045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2738 % Double Excitation Contribution : 4.7262 % ||T1||/||T2|| : 4.4898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.953813 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.052051 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.062177 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.075890 | | 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.044007 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.050750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4105 % Double Excitation Contribution : 7.5895 % ||T1||/||T2|| : 3.4894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.876875 | | 5 3 | 2 1 | 40 | | 0.345256 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.100886 | | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.067270 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.096413 | | 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.055158 | | 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | 0.056442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055098 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= 0.739653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567516 15.442895 2 0.739387 20.119753 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= 0.739387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567515 15.442880 2 0.739387 20.119739 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.364894701901420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5829 % Double Excitation Contribution : 4.4171 % ||T1||/||T2|| : 4.6518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.961287 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.054081 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.044226 | | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.043088 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.073602 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.043506 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.049757 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.057097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3436 % Double Excitation Contribution : 4.6564 % ||T1||/||T2|| : 4.5250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.954150 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.051873 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.061221 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.074938 | | 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.043470 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.050222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043158 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567314 15.437391 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567313 15.437381 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.536968173264768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6303 % Double Excitation Contribution : 4.3697 % ||T1||/||T2|| : 4.6781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.961524 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.053913 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.043902 | | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.042710 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.072856 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.043088 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.049362 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.056377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195582 Printed all double excitations greater than 0.041808 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.902448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5546848066 15.0937413872 2 0.7366326972 20.0447953458 3 0.9000761905 24.4923190373 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.549596711075935 @@ 7 2 -198.367648820428457 @@ 7 3 -198.204205327176453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6089 % Double Excitation Contribution (+/-): 0.3929 % / 0.9983 % ||T1||/||T2|| : 8.4192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977539 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.027332 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.024740 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.033230 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.027077 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.029669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4841 % Double Excitation Contribution (+/-): 0.4103 % / 1.1056 % ||T1||/||T2|| : 8.0601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.972160 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.026626 | | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.026727 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.031630 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.036114 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.026718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.024625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7775 % Double Excitation Contribution (+/-): 0.5128 % / 1.7097 % ||T1||/||T2|| : 6.6328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.845538 | | 5 3 | 2 1 | 40 | | 0.459169 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.032163 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049539 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.033648 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.044142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029816 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= 0.900076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554675 15.093486 2 0.736623 20.044531 3 0.900070 24.492159 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.204211208692755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6089 % Double Excitation Contribution (+/-): 0.3929 % / 0.9983 % ||T1||/||T2|| : 8.4192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977540 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.027332 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.024740 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.033230 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.027077 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.029669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4841 % Double Excitation Contribution (+/-): 0.4103 % / 1.1056 % ||T1||/||T2|| : 8.0601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.972160 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.026626 | | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.026727 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.031630 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.036114 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.026718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.024625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7775 % Double Excitation Contribution (+/-): 0.5128 % / 1.7097 % ||T1||/||T2|| : 6.6328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.845538 | | 5 3 | 2 1 | 40 | | 0.459169 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.032162 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049539 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.033648 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.044142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029816 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= 0.736623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554416 15.086421 2 0.736378 20.037857 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= 0.736378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554415 15.086397 2 0.736377 20.037832 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 -198.367904726594560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6252 % Double Excitation Contribution (+/-): 0.3883 % / 0.9865 % ||T1||/||T2|| : 8.4698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977615 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.027243 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.024647 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.032838 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.026833 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.029283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5032 % Double Excitation Contribution (+/-): 0.4050 % / 1.0919 % ||T1||/||T2|| : 8.1122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.972246 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.026548 | | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.026339 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.031237 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.035712 | | 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.026487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024469 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554162 15.079529 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554162 15.079507 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.550119830226777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6413 % Double Excitation Contribution (+/-): 0.3838 % / 0.9750 % ||T1||/||T2|| : 8.5204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977692 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.027152 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.024552 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.032458 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.026594 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.028908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023313 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.245055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6561436941 17.8545781563 2 0.6597766470 17.9534358330 3 1.1440129254 31.1301752551 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.448137823580623 @@ 8 2 -198.444504870700712 @@ 8 3 -197.960268592219876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6466 % Double Excitation Contribution : 4.3534 % ||T1||/||T2|| : 4.6873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689084 | | 3 6 | 1 1 | 55 | | 0.689084 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.051105 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.045014 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.051105 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.045014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195598 Printed all double excitations greater than 0.041730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8016 % Double Excitation Contribution : 4.1984 % ||T1||/||T2|| : 4.7769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689482 | | 3 6 | 1 1 | 55 | | -0.689482 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.050746 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.043779 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.050746 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.043779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195757 Printed all double excitations greater than 0.040980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0580 % Double Excitation Contribution : 99.9420 % ||T1||/||T2|| : 0.0241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.010535 | | 2 7 | 2 1 | 71 | | 0.006526 | | 2 7 | 3 1 | 72 | | -0.007934 | | 3 6 | 1 1 | 55 | | 0.010535 | | 3 6 | 2 1 | 56 | | 0.006526 | | 3 6 | 3 1 | 57 | | -0.007934 | | 6 3 | 1 1 | 32 | | 0.008083 | | 7 2 | 1 1 | 17 | | 0.008084 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.504937 | | 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.415307 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.504927 | | 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.415303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.004819 Printed all double excitations greater than 0.199942 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.144013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655947 17.849238 2 0.659572 17.947861 3 1.149201 31.271360 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.149201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655961 17.849596 2 0.659581 17.948121 3 1.148944 31.264354 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.148944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655960 17.849578 2 0.659581 17.948102 3 1.148957 31.264702 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.955324822856738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6839 % Double Excitation Contribution : 4.3161 % ||T1||/||T2|| : 4.7084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689222 | | 3 6 | 1 1 | 55 | | 0.689222 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.050682 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.044596 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.050682 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.044596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195636 Printed all double excitations greater than 0.041550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8365 % Double Excitation Contribution : 4.1635 % ||T1||/||T2|| : 4.7977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689608 | | 3 6 | 1 1 | 55 | | -0.689608 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.050342 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.043377 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.050342 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.043377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195792 Printed all double excitations greater than 0.040809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0603 % Double Excitation Contribution : 99.9397 % ||T1||/||T2|| : 0.0246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.010621 | | 2 7 | 2 1 | 71 | | 0.006546 | | 2 7 | 3 1 | 72 | | -0.008010 | | 3 6 | 1 1 | 55 | | 0.010621 | | 3 6 | 2 1 | 56 | | 0.006546 | | 3 6 | 3 1 | 57 | | -0.008010 | | 6 3 | 1 1 | 32 | | 0.008543 | | 7 2 | 1 1 | 17 | | 0.008543 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.501233 | | 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.419400 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.501226 | | 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.419396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.004910 Printed all double excitations greater than 0.199940 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= 0.659581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655219 17.829410 2 0.658811 17.927165 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= 0.658811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655217 17.829371 2 0.658810 17.927125 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.445471788049616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8295 % Double Excitation Contribution : 4.1705 % ||T1||/||T2|| : 4.7935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689754 | | 3 6 | 1 1 | 55 | | 0.689754 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.049046 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.042984 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.049046 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.042984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9810 % Double Excitation Contribution : 4.0190 % ||T1||/||T2|| : 4.8869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690136 | | 3 6 | 1 1 | 55 | | -0.690136 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.048687 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.041741 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.048687 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.041741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195940 Printed all double excitations greater than 0.040095 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.655217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655211 17.829191 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.449070788646821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8295 % Double Excitation Contribution : 4.1705 % ||T1||/||T2|| : 4.7935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689754 | | 3 6 | 1 1 | 55 | | 0.689754 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.049046 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.042984 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.049046 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.042984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040844 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.237574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6454545624 17.5637120884 2 0.6605447346 17.9743365623 3 1.0788869268 29.3580066837 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.458826955221326 @@ 8 2 -198.443736783005932 @@ 8 3 -198.025394590871571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6165 % Double Excitation Contribution (+/-): 0.3755 % / 1.0079 % ||T1||/||T2|| : 8.4429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.698359 | | 3 6 | 1 1 | 55 | | 0.698359 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.024842 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5173 % Double Excitation Contribution (+/-): 0.4072 % / 1.0755 % ||T1||/||T2|| : 8.1512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.699191 | | 3 6 | 1 1 | 55 | | -0.699191 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.025170 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.025170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0311 % Double Excitation Contribution (+/-): 30.9800 % / 68.9889 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.006139 | | 2 7 | 3 1 | 72 | | 0.006608 | | 3 6 | 1 1 | 55 | | 0.006139 | | 3 6 | 3 1 | 57 | | -0.006608 | | 6 3 | 1 1 | 32 | | -0.006416 | | 7 2 | 1 1 | 17 | | 0.006416 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.406450 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.410217 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.330201 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.360085 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.410218 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.360085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.003526 Printed all double excitations greater than 0.199969 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.078887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.645121 17.554629 2 0.660233 17.965845 3 1.087448 29.590963 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.087448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.645157 17.555618 2 0.660270 17.966850 3 1.087010 29.579058 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.087010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.645155 17.555568 2 0.660268 17.966799 3 1.087033 29.579667 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.017248737325900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6356 % Double Excitation Contribution (+/-): 0.3704 % / 0.9940 % ||T1||/||T2|| : 8.5024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.698430 | | 3 6 | 1 1 | 55 | | 0.698430 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.024516 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5382 % Double Excitation Contribution (+/-): 0.4013 % / 1.0605 % ||T1||/||T2|| : 8.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.699269 | | 3 6 | 1 1 | 55 | | -0.699269 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.024834 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0338 % Double Excitation Contribution (+/-): 30.5924 % / 69.3739 % ||T1||/||T2|| : 0.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.006403 | | 2 7 | 3 1 | 72 | | 0.006729 | | 3 6 | 1 1 | 55 | | 0.006403 | | 3 6 | 3 1 | 57 | | -0.006729 | | 6 3 | 1 1 | 32 | | -0.006923 | | 7 2 | 1 1 | 17 | | 0.006923 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.397983 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.406784 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.334054 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.365792 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.406784 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.365792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.003675 Printed all double excitations greater than 0.199966 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= 0.660268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644438 17.536048 2 0.659596 17.948526 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= 0.659596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644436 17.535989 2 0.659594 17.948465 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.444687529368593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6765 % Double Excitation Contribution (+/-): 0.3593 % / 0.9642 % ||T1||/||T2|| : 8.6347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.698580 | | 3 6 | 1 1 | 55 | | 0.698580 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.023821 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.023821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5833 % Double Excitation Contribution (+/-): 0.3884 % / 1.0283 % ||T1||/||T2|| : 8.3419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.699435 | | 3 6 | 1 1 | 55 | | -0.699435 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.024115 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023805 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644417 17.535483 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 -198.459864372770426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6777 % Double Excitation Contribution (+/-): 0.3589 % / 0.9633 % ||T1||/||T2|| : 8.6387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.698585 | | 3 6 | 1 1 | 55 | | 0.698585 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.023804 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.023804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.022998 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.5537679839 Total MP2 energy: -199.0869065922 Total CC2 energy: -199.0896304012 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8180282 | 22.25968 | 179536.445 | 96.94 | | ^1Ag | 2 | 0.8765415 | 23.85191 | 192378.623 | 96.15 | | ^1Ag | 3 | 1.0023304 | 27.27480 | 219986.096 | 96.65 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7802849 | 21.23263 | 171252.730 | 99.03 | | ^3Ag | 2 | 0.8037212 | 21.87037 | 176396.403 | 98.87 | | ^3Ag | 3 | 0.9595367 | 26.11032 | 210593.952 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5169930 | 14.06809 | 113466.840 | 96.72 | | ^1B3u | 2 | 0.7510516 | 20.43715 | 164836.770 | 97.10 | | ^1B3u | 3 | 0.9848038 | 26.79788 | 216139.459 | 95.13 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4786764 | 13.02545 | 105057.324 | 98.96 | | ^3B3u | 2 | 0.7118445 | 19.37027 | 156231.814 | 98.95 | | ^3B3u | 3 | 0.9616282 | 26.16724 | 211052.998 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5169930 | 14.06809 | 113466.840 | 96.72 | | ^1B2u | 2 | 0.7510516 | 20.43715 | 164836.770 | 97.10 | | ^1B2u | 3 | 0.9848038 | 26.79788 | 216139.459 | 95.13 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4786764 | 13.02545 | 105057.324 | 98.96 | | ^3B2u | 2 | 0.7118445 | 19.37027 | 156231.814 | 98.95 | | ^3B2u | 3 | 0.9616282 | 26.16724 | 211052.998 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8178663 | 22.25527 | 179500.895 | 96.67 | | ^1B1g | 2 | 0.8180285 | 22.25969 | 179536.513 | 96.48 | | ^1B1g | 3 | 1.0655889 | 28.99615 | 233869.723 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8037215 | 21.87037 | 176396.477 | 98.87 | | ^3B1g | 2 | 0.8183622 | 22.26877 | 179609.742 | 98.77 | | ^3B1g | 3 | 1.0579636 | 28.78865 | 232196.161 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6476438 | 17.62329 | 142141.391 | 96.61 | | ^1B1u | 2 | 0.6703997 | 18.24250 | 147135.734 | 96.20 | | ^1B1u | 3 | 0.9337084 | 25.40750 | 204925.310 | 96.53 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6170949 | 16.79201 | 135436.682 | 98.95 | | ^3B1u | 2 | 0.6368510 | 17.32960 | 139772.647 | 98.85 | | ^3B1u | 3 | 0.8826167 | 24.01722 | 193711.968 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5605985 | 15.25466 | 123037.154 | 96.51 | | ^1B2g | 2 | 0.7312294 | 19.89776 | 160486.305 | 96.32 | | ^1B2g | 3 | 0.9337340 | 25.40820 | 204930.932 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5473501 | 14.89415 | 120129.461 | 98.83 | | ^3B2g | 2 | 0.7283549 | 19.81955 | 159855.425 | 98.73 | | ^3B2g | 3 | 0.8996366 | 24.48036 | 197447.408 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5605985 | 15.25466 | 123037.154 | 96.51 | | ^1B3g | 2 | 0.7312294 | 19.89776 | 160486.305 | 96.32 | | ^1B3g | 3 | 0.9337340 | 25.40820 | 204930.932 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5473501 | 14.89415 | 120129.461 | 98.83 | | ^3B3g | 2 | 0.7283549 | 19.81955 | 159855.425 | 98.73 | | ^3B3g | 3 | 0.8996366 | 24.48036 | 197447.408 | 98.54 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6476433 | 17.62327 | 142141.280 | 96.61 | | ^1Au | 2 | 0.6509129 | 17.71224 | 142858.862 | 96.71 | | ^1Au | 3 | 1.2368278 | 33.65580 | 271452.334 | 95.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6368511 | 17.32960 | 139772.664 | 98.85 | | ^3Au | 2 | 0.6517921 | 17.73617 | 143051.835 | 98.77 | | ^3Au | 3 | 1.2297906 | 33.46430 | 269907.835 | 98.23 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.2716021587 2 ^1Ag -198.2130888935 3 ^1Ag -198.0872999894 1 ^3Ag -198.3093455438 2 ^3Ag -198.2859092441 3 ^3Ag -198.1300937434 1 ^1B3u -198.5726374352 2 ^1B3u -198.3385788063 3 ^1B3u -198.1048265537 1 ^3B3u -198.6109540075 2 ^3B3u -198.3777858717 3 ^3B3u -198.1280021787 1 ^1B2u -198.5726374352 2 ^1B2u -198.3385788063 3 ^1B2u -198.1048265537 1 ^3B2u -198.6109540075 2 ^3B2u -198.3777858717 3 ^3B2u -198.1280021787 1 ^1B1g -198.2717641372 2 ^1B1g -198.2716018513 3 ^1B1g -198.0240415290 1 ^3B1g -198.2859089089 2 ^3B1g -198.2712681951 3 ^3B1g -198.0316668369 1 ^1B1u -198.4419865662 2 ^1B1u -198.4192306642 3 ^1B1u -198.1559219796 1 ^3B1u -198.4725354669 2 ^3B1u -198.4527793583 3 ^3B1u -198.2070137238 1 ^1B2g -198.5290318757 2 ^1B2g -198.3584009867 3 ^1B2g -198.1558963621 1 ^3B2g -198.5422803004 2 ^3B2g -198.3612754843 3 ^3B2g -198.1899938062 1 ^1B3g -198.5290318757 2 ^1B3g -198.3584009867 3 ^1B3g -198.1558963621 1 ^3B3g -198.5422803004 2 ^3B3g -198.3612754843 3 ^3B3g -198.1899938062 1 ^1Au -198.4419870720 2 ^1Au -198.4387175250 3 ^1Au -197.8528025527 1 ^3Au -198.4527792808 2 ^3Au -198.4378382754 3 ^3Au -197.8598398080 Total SCF energy: -198.5537679839 Total RSTAR energy: -199.0896304012 Total CCSD energy: -199.0905467941 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8236417 | 22.41243 | 180768.462 | 96.94 | | ^1Ag | 2 | 0.8893205 | 24.19964 | 195183.277 | 96.41 | | ^1Ag | 3 | 1.0079313 | 27.42721 | 221215.353 | 96.65 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7841534 | 21.33790 | 172101.783 | 99.14 | | ^3Ag | 2 | 0.8091790 | 22.01888 | 177594.271 | 98.99 | | ^3Ag | 3 | 0.9629181 | 26.20233 | 211336.097 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5235823 | 14.24740 | 114913.026 | 96.82 | | ^1B3u | 2 | 0.7532245 | 20.49628 | 165313.666 | 96.83 | | ^1B3u | 3 | 0.9918054 | 26.98840 | 217676.116 | 95.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4824124 | 13.12711 | 105877.281 | 99.03 | | ^3B3u | 2 | 0.7135578 | 19.41690 | 156607.841 | 98.93 | | ^3B3u | 3 | 0.9662862 | 26.29399 | 212075.308 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5235823 | 14.24740 | 114913.026 | 96.82 | | ^1B2u | 2 | 0.7532245 | 20.49628 | 165313.666 | 96.83 | | ^1B2u | 3 | 0.9918054 | 26.98840 | 217676.116 | 95.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4824124 | 13.12711 | 105877.281 | 99.03 | | ^3B2u | 2 | 0.7135578 | 19.41690 | 156607.841 | 98.93 | | ^3B2u | 3 | 0.9662862 | 26.29399 | 212075.308 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8236415 | 22.41243 | 180768.419 | 96.49 | | ^1B1g | 2 | 0.8241202 | 22.42545 | 180873.472 | 96.79 | | ^1B1g | 3 | 1.0731140 | 29.20092 | 235521.308 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8091808 | 22.01893 | 177594.650 | 98.99 | | ^3B1g | 2 | 0.8239333 | 22.42037 | 180832.456 | 98.88 | | ^3B1g | 3 | 1.0661585 | 29.01165 | 233994.741 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6535191 | 17.78316 | 143430.872 | 96.68 | | ^1B1u | 2 | 0.6808744 | 18.52753 | 149434.650 | 96.45 | | ^1B1u | 3 | 0.9397904 | 25.57300 | 206260.143 | 96.51 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6211035 | 16.90109 | 136316.458 | 99.05 | | ^3B1u | 2 | 0.6422868 | 17.47751 | 140965.664 | 98.96 | | ^3B1u | 3 | 0.8829047 | 24.02506 | 193775.178 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5664979 | 15.41519 | 124331.921 | 96.53 | | ^1B2g | 2 | 0.7380934 | 20.08454 | 161992.781 | 96.40 | | ^1B2g | 3 | 0.9386340 | 25.54153 | 206006.343 | 94.85 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5525700 | 15.03619 | 121275.095 | 98.93 | | ^3B2g | 2 | 0.7344302 | 19.98486 | 161188.804 | 98.85 | | ^3B2g | 3 | 0.9024483 | 24.55687 | 198064.500 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5664979 | 15.41519 | 124331.921 | 96.53 | | ^1B3g | 2 | 0.7380934 | 20.08454 | 161992.781 | 96.40 | | ^1B3g | 3 | 0.9386340 | 25.54153 | 206006.343 | 94.85 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5525700 | 15.03619 | 121275.095 | 98.93 | | ^3B3g | 2 | 0.7344302 | 19.98486 | 161188.804 | 98.85 | | ^3B3g | 3 | 0.9024483 | 24.55687 | 198064.500 | 98.49 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6535198 | 17.78318 | 143431.007 | 96.68 | | ^1Au | 2 | 0.6570403 | 17.87898 | 144203.684 | 96.82 | | ^1Au | 3 | 1.2450554 | 33.87968 | 273258.062 | 94.96 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6422876 | 17.47753 | 140965.827 | 98.96 | | ^3Au | 2 | 0.6577199 | 17.89747 | 144352.838 | 98.89 | | ^3Au | 3 | 1.2375740 | 33.67610 | 271616.087 | 98.33 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.2669050718 2 ^1Ag -198.2012263416 3 ^1Ag -198.0826154737 1 ^3Ag -198.3063933676 2 ^3Ag -198.2813677482 3 ^3Ag -198.1276286747 1 ^1B3u -198.5669645197 2 ^1B3u -198.3373223018 3 ^1B3u -198.0987414257 1 ^3B3u -198.6081344021 2 ^3B3u -198.3769889629 3 ^3B3u -198.1242605837 1 ^1B2u -198.5669645197 2 ^1B2u -198.3373223018 3 ^1B2u -198.0987414257 1 ^3B2u -198.6081344021 2 ^3B2u -198.3769889629 3 ^3B2u -198.1242605837 1 ^1B1g -198.2669052682 2 ^1B1g -198.2664266111 3 ^1B1g -198.0174327445 1 ^3B1g -198.2813660225 2 ^3B1g -198.2666134938 3 ^3B1g -198.0243882968 1 ^1B1u -198.4370276491 2 ^1B1u -198.4096724231 3 ^1B1u -198.1507564234 1 ^3B1u -198.4694433061 2 ^3B1u -198.4482599642 3 ^3B1u -198.2076421132 1 ^1B2g -198.5240488749 2 ^1B2g -198.3524533664 3 ^1B2g -198.1519128238 1 ^3B2g -198.5379767969 2 ^3B2g -198.3561165555 3 ^3B2g -198.1880985215 1 ^1B3g -198.5240488749 2 ^1B3g -198.3524533664 3 ^1B3g -198.1519128238 1 ^3B3g -198.5379767969 2 ^3B3g -198.3561165555 3 ^3B3g -198.1880985215 1 ^1Au -198.4370270366 2 ^1Au -198.4335064578 3 ^1Au -197.8454914435 1 ^3Au -198.4482592203 2 ^3Au -198.4328268631 3 ^3Au -197.8529728306 Total SCF energy: -198.5537679839 Total RSTAR energy: -199.0905467941 Total CC3 energy: -199.1042815177 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8249984 | 22.44935 | 181066.216 | 96.13 | | ^1Ag | 2 | 0.8897823 | 24.21221 | 195284.636 | 95.13 | | ^1Ag | 3 | 1.0070148 | 27.40227 | 221014.203 | 95.62 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7871086 | 21.41831 | 172750.362 | 98.92 | | ^3Ag | 2 | 0.8113397 | 22.07768 | 178068.482 | 98.73 | | ^3Ag | 3 | 0.9634177 | 26.21593 | 211445.732 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5243915 | 14.26942 | 115090.636 | 96.08 | | ^1B3u | 2 | 0.7523279 | 20.47188 | 165116.891 | 96.01 | | ^1B3u | 3 | 0.9898812 | 26.93604 | 217253.817 | 92.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4835421 | 13.15785 | 106125.221 | 98.81 | | ^3B3u | 2 | 0.7130850 | 19.40403 | 156504.059 | 98.62 | | ^3B3u | 3 | 0.9648528 | 26.25498 | 211760.702 | 97.67 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5243915 | 14.26942 | 115090.636 | 96.08 | | ^1B2u | 2 | 0.7523279 | 20.47188 | 165116.891 | 96.01 | | ^1B2u | 3 | 0.9898812 | 26.93604 | 217253.817 | 92.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4835421 | 13.15785 | 106125.221 | 98.81 | | ^3B2u | 2 | 0.7130850 | 19.40403 | 156504.059 | 98.62 | | ^3B2u | 3 | 0.9648528 | 26.25498 | 211760.702 | 97.67 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8249989 | 22.44936 | 181066.321 | 95.49 | | ^1B1g | 2 | 0.8259117 | 22.47420 | 181266.661 | 95.93 | | ^1B1g | 3 | 1.0714004 | 29.15429 | 235145.216 | 92.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8113460 | 22.07785 | 178069.868 | 98.73 | | ^3B1g | 2 | 0.8256496 | 22.46707 | 181209.149 | 98.55 | | ^3B1g | 3 | 1.0505844 | 28.58785 | 230576.614 | 2.83 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6552125 | 17.82924 | 143802.526 | 95.83 | | ^1B1u | 2 | 0.6825118 | 18.57209 | 149794.026 | 95.44 | | ^1B1u | 3 | 0.9396037 | 25.56792 | 206219.176 | 95.50 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6238682 | 16.97632 | 136923.237 | 98.80 | | ^3B1u | 2 | 0.6444123 | 17.53535 | 141432.143 | 98.68 | | ^3B1u | 3 | 0.8833918 | 24.03831 | 193882.083 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5673133 | 15.43738 | 124510.886 | 95.63 | | ^1B2g | 2 | 0.7393868 | 20.11974 | 162276.647 | 95.34 | | ^1B2g | 3 | 0.9358593 | 25.46603 | 205397.382 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5541617 | 15.07951 | 121624.431 | 98.64 | | ^3B2g | 2 | 0.7363768 | 20.03783 | 161616.023 | 98.50 | | ^3B2g | 3 | 0.9000703 | 24.49216 | 197542.597 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5673133 | 15.43738 | 124510.886 | 95.63 | | ^1B3g | 2 | 0.7393868 | 20.11974 | 162276.647 | 95.34 | | ^1B3g | 3 | 0.9358593 | 25.46603 | 205397.382 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5541617 | 15.07951 | 121624.431 | 98.64 | | ^3B3g | 2 | 0.7363768 | 20.03783 | 161616.023 | 98.50 | | ^3B3g | 3 | 0.9000703 | 24.49216 | 197542.597 | 97.78 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6552107 | 17.82919 | 143802.132 | 95.83 | | ^1Au | 2 | 0.6588097 | 17.92712 | 144592.021 | 95.98 | | ^1Au | 3 | 1.1489567 | 31.26470 | 252166.845 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6444171 | 17.53548 | 141433.214 | 98.68 | | ^3Au | 2 | 0.6595940 | 17.94847 | 144764.146 | 98.58 | | ^3Au | 3 | 1.0870328 | 29.57967 | 238576.117 | 0.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.2792831261 2 ^1Ag -198.2144992374 3 ^1Ag -198.0972667039 1 ^3Ag -198.3171729443 2 ^3Ag -198.2929418091 3 ^3Ag -198.1408638667 1 ^1B3u -198.5798899902 2 ^1B3u -198.3519535978 3 ^1B3u -198.1144002831 1 ^3B3u -198.6207394264 2 ^3B3u -198.3911965506 3 ^3B3u -198.1394287549 1 ^1B2u -198.5798899902 2 ^1B2u -198.3519535978 3 ^1B2u -198.1144002831 1 ^3B2u -198.6207394264 2 ^3B2u -198.3911965506 3 ^3B2u -198.1394287549 1 ^1B1g -198.2792826496 2 ^1B1g -198.2783698309 3 ^1B1g -198.0328810725 1 ^3B1g -198.2929354911 2 ^3B1g -198.2786318760 3 ^3B1g -198.0536971518 1 ^1B1u -198.4490689932 2 ^1B1u -198.4217697099 3 ^1B1u -198.1646778086 1 ^3B1u -198.4804133382 2 ^3B1u -198.4598692547 3 ^3B1u -198.2208897403 1 ^1B2g -198.5369681733 2 ^1B2g -198.3648947019 3 ^1B2g -198.1684221754 1 ^3B2g -198.5501198302 2 ^3B2g -198.3679047266 3 ^3B2g -198.2042112087 1 ^1B3g -198.5369681733 2 ^1B3g -198.3648947019 3 ^1B3g -198.1684221754 1 ^3B3g -198.5501198302 2 ^3B3g -198.3679047266 3 ^3B3g -198.2042112087 1 ^1Au -198.4490707886 2 ^1Au -198.4454717880 3 ^1Au -197.9553248229 1 ^3Au -198.4598643728 2 ^3Au -198.4446875294 3 ^3Au -198.0172487373 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 86861.938 21799.692 Date and time (Linux) : Thu Jan 23 02:08:26 2020 Host name : nazare092.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 hours 7 minutes 45 seconds Total wall time used in DALTON: 6 hours 3 minutes 21 seconds Date and time (Linux) : Thu Jan 23 02:08:26 2020 Host name : nazare092.cluster