************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:00:33 2020 Host name : nazare073.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.500 ******************************************************************* *********** 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 0.75000000 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 0.7500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.985107 0.000000 1.000000 0.000000 IC 5.985107 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 84439.43 MHz ( 2.816596 cm-1) @ Nuclear repulsion energy : 54.000000000000 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 2.40 seconds Total CPU time used in HERMIT: 2.60 seconds Total wall time used in HERMIT: 0.66 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.464415 -2.228977 -0.659057 Huckel EHT eigenvalues for symmetry : 2 -0.944098 Huckel EHT eigenvalues for symmetry : 3 -0.944098 Huckel EHT eigenvalues for symmetry : 5 -26.438796 -1.277077 -0.302077 Huckel EHT eigenvalues for symmetry : 6 -0.515902 Huckel EHT eigenvalues for symmetry : 7 -0.515902 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:00:34 2020 Host name : nazare073.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -196.733083542 6.14D+00 -1.97D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.967353 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -197.582226993 1.51D+00 -8.49D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.959228 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -197.651520785 4.70D-01 -6.93D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.973855 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -197.658574616 8.24D-02 -7.05D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969234 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -197.658965997 1.14D-02 -3.91D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969970 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -197.658972789 1.31D-03 -6.79D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969878 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -197.658972909 2.53D-04 -1.20D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969884 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -197.658972913 1.43D-05 -3.33D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969882 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -197.658972913 8.64D-07 -1.19D-11 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -197.658972912559 8.64D-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 -26.39215708 -2.61679108 -1.04814120 0.47042170 0.59783275 1.30858074 1.76376111 2.02273162 2.73069011 4.24781431 4.40820134 5.07148194 5.16291333 5.62037697 7.85611307 10.99905738 11.39515870 11.91935212 12.09734816 13.70087350 14.83411015 15.23138827 15.36624725 2 B3u -1.21850918 0.49306910 1.79722059 2.01162772 4.04610634 4.59897897 5.02616946 6.15104440 10.98970964 12.43256510 14.37515181 14.95270591 15.22010517 17.36515690 30.79650165 33.80391103 3 B2u -1.21850918 0.49306910 1.79722059 2.01162772 4.04610634 4.59897897 5.02616946 6.15104440 10.98970964 12.43256510 14.37515181 14.95270591 15.22010517 17.36515690 30.79650165 33.80391103 4 B1g 1.30858074 4.24781431 5.16291333 11.39515870 11.91935212 14.83411015 15.36624725 31.01239196 5 B1u -26.38532878 -1.25938595 0.40410107 1.04340213 1.39757081 1.95029738 2.09831746 2.74351668 4.03130087 5.29980000 5.68983310 5.77032228 6.30572820 6.99667383 9.85853920 11.58891651 12.28021538 14.33471676 14.86526298 15.19656891 15.57762111 17.66632239 6 B2g -0.37713425 0.70664181 2.16517715 2.64021586 4.85147790 4.97799417 5.63605769 8.39104125 12.64137218 13.89970363 14.80179212 15.32294135 15.97234988 21.81454945 32.08789893 37.02349806 7 B3g -0.37713425 0.70664181 2.16517715 2.64021586 4.85147790 4.97799417 5.63605769 8.39104125 12.64137218 13.89970363 14.80179212 15.32294135 15.97234988 21.81454945 32.08789893 37.02349806 8 Au 1.95029738 5.29980000 6.30572820 12.28021538 14.33471676 15.19656891 17.80437428 31.55811634 E(LUMO) : 0.40410107 au (symmetry 5) - E(HOMO) : -0.37713425 au (symmetry 6) ------------------------------------------ gap : 0.78123532 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.592 0.307 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -197.658972912559 @ Nuclear repulsion: 54.000000000000 @ Electronic energy: -251.658972912559 @ Final gradient norm: 0.000000864054 Date and time (Linux) : Wed Jan 22 20:00:34 2020 Host name : nazare073.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7086 -0.0141 0.0025 0.0842 0.0130 -0.0000 0.1169 2 F :s 0.0098 0.6420 0.2659 0.0692 -0.0065 -0.0000 0.7138 3 F :s 0.0003 0.0137 -0.0339 -0.8499 -0.4180 0.0000 -1.8738 4 F :s -0.0024 -0.1087 0.0709 0.0790 -0.0277 -0.0000 1.0804 5 F :s -0.0031 -0.1355 0.1940 2.9378 0.4918 -0.0000 2.4331 6 F :pz -0.0151 -0.4111 0.6931 -0.1889 0.1122 -0.0000 -0.2240 7 F :pz 0.0071 -0.0065 -0.0022 0.1963 -0.2146 0.0000 -0.2353 8 F :pz 0.0086 0.1505 -0.1043 -0.9185 1.4129 -0.0000 2.1316 9 F :pz 0.0035 0.0923 -0.0934 0.3009 -1.7741 -0.0000 -1.3918 10 F :dxx -0.0006 -0.0009 0.0021 -0.0307 -0.0069 0.0063 -0.0532 11 F :dyy -0.0006 -0.0009 0.0021 -0.0307 -0.0069 -0.0063 -0.0532 12 F :dzz -0.0001 0.0051 -0.0044 -0.0293 0.0005 -0.0000 -0.0030 13 F :dxx -0.0000 -0.0081 0.0060 -0.0575 -0.0122 0.0247 -0.1167 14 F :dyy -0.0000 -0.0081 0.0060 -0.0575 -0.0122 -0.0247 -0.1167 15 F :dzz -0.0005 0.0284 -0.0235 -0.0688 -0.1132 0.0000 -0.3042 16 F :dxx -0.0001 -0.0000 -0.0082 -0.5536 -0.2213 0.2975 -1.0578 17 F :dyy -0.0001 -0.0000 -0.0082 -0.5536 -0.2213 -0.2975 -1.0578 18 F :dzz -0.0001 0.0051 -0.0205 -0.5613 -0.0047 0.0000 -0.1232 22 F :fxxz -0.0003 -0.0057 0.0022 0.0953 -0.1328 -0.0003 -0.1551 23 F :fyyz -0.0003 -0.0057 0.0022 0.0953 -0.1328 0.0003 -0.1551 24 F :fzzz -0.0003 -0.0086 0.0044 0.0953 -0.1885 0.0000 -0.3368 25 F :g500 -0.0001 0.0005 -0.0003 -0.0102 -0.0039 -0.0059 -0.0193 26 F :g500 -0.0002 0.0010 -0.0006 -0.0203 -0.0077 0.0000 -0.0387 27 F :g500 -0.0001 -0.0006 0.0006 -0.0202 -0.0044 -0.0040 -0.0313 28 F :g500 -0.0001 0.0005 -0.0003 -0.0102 -0.0039 0.0059 -0.0193 29 F :g500 -0.0001 -0.0006 0.0006 -0.0202 -0.0044 0.0040 -0.0313 30 F :g500 -0.0000 -0.0007 0.0004 -0.0092 0.0063 -0.0000 0.0103 Orbital 8 9 10 11 12 13 1 F :s -0.1882 -0.0576 0.0000 0.1576 -0.3627 -0.0000 2 F :s -1.0808 -0.2565 0.0000 0.3777 -0.7950 -0.0000 3 F :s 1.4693 -0.2543 0.0000 -4.4504 4.0522 0.0000 4 F :s -2.4469 -4.0645 -0.0000 4.8863 -7.8920 -0.0000 5 F :s -2.4000 0.7671 -0.0000 1.9101 -2.1682 -0.0000 6 F :pz -0.4773 0.1299 0.0000 0.0217 0.2833 -0.0000 7 F :pz -0.5295 3.0028 0.0000 0.0164 0.0328 -0.0000 8 F :pz 3.0454 -10.7353 -0.0000 2.8541 1.4486 0.0000 9 F :pz -0.7303 -0.3419 -0.0000 -1.1145 -0.4852 0.0000 10 F :dxx 0.0553 0.0069 -0.0291 -0.0762 0.1453 -0.0632 11 F :dyy 0.0553 0.0069 0.0291 -0.0762 0.1453 0.0632 12 F :dzz 0.0771 0.0747 0.0000 -0.0215 0.1761 -0.0000 13 F :dxx 0.1168 0.0607 -0.0220 -0.1865 0.3647 -0.0217 14 F :dyy 0.1168 0.0607 0.0220 -0.1865 0.3647 0.0217 15 F :dzz -0.0052 -0.5794 0.0000 -1.0751 -0.0438 0.0000 16 F :dxx 0.7631 -0.5194 0.1646 -1.1841 1.0114 0.1620 17 F :dyy 0.7631 -0.5194 -0.1646 -1.1841 1.0114 -0.1620 18 F :dzz 1.4046 2.3208 0.0000 0.1402 1.7795 0.0000 19 F :fxxz -0.0177 0.0287 -0.0193 -0.0261 -0.0296 0.0226 20 F :fyyz -0.0177 0.0287 0.0193 -0.0261 -0.0296 -0.0226 21 F :fzzz -0.0129 0.0585 0.0000 -0.0024 -0.0148 0.0000 22 F :fxxz -0.2938 1.2370 0.2594 -0.2738 -0.2006 -0.1966 23 F :fyyz -0.2938 1.2370 -0.2594 -0.2738 -0.2006 0.1966 24 F :fzzz -0.4055 0.8784 0.0000 -0.7942 -0.4834 -0.0000 25 F :g500 0.0184 -0.0015 -0.0203 -0.0392 0.0475 -0.0413 26 F :g500 0.0369 -0.0031 0.0000 -0.0783 0.0951 0.0000 27 F :g500 0.0413 0.0225 -0.0149 -0.0524 0.1101 -0.0485 28 F :g500 0.0184 -0.0015 0.0203 -0.0392 0.0475 0.0413 29 F :g500 0.0413 0.0225 0.0149 -0.0524 0.1101 0.0485 30 F :g500 0.0350 0.0720 0.0000 0.0465 0.0917 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6969 -0.2404 -0.0501 -0.6649 0.0000 0.3240 -0.5591 2 F :px 0.0004 0.4316 -0.4760 -1.4512 -0.0000 0.1592 1.2398 3 F :px -0.0512 -2.0833 2.3575 6.1979 -0.0000 -0.5966 -6.7995 4 F :px -0.0989 0.9741 -0.3639 -0.5742 -0.0000 -0.0117 0.6562 5 F :dxz -0.0075 0.0057 0.0155 -0.0001 -0.0000 0.1182 0.0157 6 F :dxz -0.0317 0.0149 0.0513 0.0233 0.0000 0.1394 0.0533 7 F :dxz -0.0163 0.0041 0.7680 -0.2180 -0.0000 -0.5735 0.0086 8 F :fxxx -0.0002 0.0117 -0.0085 -0.0298 0.0126 -0.0044 0.0705 9 F :fxyy -0.0002 0.0117 -0.0085 -0.0298 -0.0377 -0.0044 0.0705 10 F :fxzz 0.0041 0.0104 -0.0094 -0.0379 0.0000 -0.0133 0.0759 11 F :fxxx 0.0004 0.2230 -0.2232 -0.6964 -0.1331 0.0323 1.0512 12 F :fxyy 0.0004 0.2230 -0.2232 -0.6964 0.3992 0.0323 1.0512 13 F :fxzz 0.0071 0.2163 -0.2462 -0.6878 0.0000 -0.0096 0.9368 14 F :g500 0.0006 0.0014 -0.0174 0.0017 0.0006 0.0814 0.0056 15 F :g500 0.0006 0.0014 -0.0174 0.0017 -0.0017 0.0814 0.0056 16 F :g500 -0.0006 0.0007 -0.0061 0.0033 -0.0000 0.0558 0.0046 Orbital 8 9 10 11 1 F :px 0.0488 0.0000 -1.5854 4.9801 2 F :px 0.7068 -0.0000 0.7586 -2.4293 3 F :px -0.7986 -0.0000 0.9859 -5.4310 4 F :px -0.0194 -0.0000 0.3755 -1.0111 5 F :dxz -0.0461 0.0000 0.0683 0.0314 6 F :dxz -0.1555 -0.0000 -1.5177 -1.1259 7 F :dxz 0.6550 0.0000 -0.2064 -0.0758 8 F :fxxx -0.0185 0.0132 -0.0647 0.0190 9 F :fxyy -0.0185 -0.0396 -0.0647 0.0190 10 F :fxzz 0.0557 -0.0000 0.1807 0.1204 11 F :fxxx 0.3017 -0.0254 -0.0539 0.5251 12 F :fxyy 0.3017 0.0761 -0.0539 0.5251 13 F :fxzz -0.5840 0.0000 -0.0670 0.5478 14 F :g500 -0.0477 -0.1276 0.3122 0.1666 15 F :g500 -0.0477 0.3827 0.3122 0.1666 16 F :g500 -0.0340 0.0000 0.0791 0.1222 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6969 -0.2404 -0.0501 -0.6649 0.0000 0.3240 -0.5591 2 F :py 0.0004 0.4316 -0.4760 -1.4512 -0.0000 0.1592 1.2398 3 F :py -0.0512 -2.0833 2.3575 6.1979 -0.0000 -0.5966 -6.7995 4 F :py -0.0989 0.9741 -0.3639 -0.5742 -0.0000 -0.0117 0.6562 5 F :dyz -0.0075 0.0057 0.0155 -0.0001 0.0000 0.1182 0.0157 6 F :dyz -0.0317 0.0149 0.0513 0.0233 -0.0000 0.1394 0.0533 7 F :dyz -0.0163 0.0041 0.7680 -0.2180 0.0000 -0.5735 0.0086 8 F :fxxy -0.0002 0.0117 -0.0085 -0.0298 -0.0377 -0.0044 0.0705 9 F :fyyy -0.0002 0.0117 -0.0085 -0.0298 0.0126 -0.0044 0.0705 10 F :fyzz 0.0041 0.0104 -0.0094 -0.0379 0.0000 -0.0133 0.0759 11 F :fxxy 0.0004 0.2230 -0.2232 -0.6964 0.3992 0.0323 1.0512 12 F :fyyy 0.0004 0.2230 -0.2232 -0.6964 -0.1331 0.0323 1.0512 13 F :fyzz 0.0071 0.2163 -0.2462 -0.6878 0.0000 -0.0096 0.9368 14 F :g500 0.0006 0.0014 -0.0174 0.0017 -0.0017 0.0814 0.0056 15 F :g500 0.0006 0.0014 -0.0174 0.0017 0.0006 0.0814 0.0056 16 F :g500 -0.0006 0.0007 -0.0061 0.0033 0.0000 0.0558 0.0046 Orbital 8 9 10 11 1 F :py 0.0488 0.0000 -1.5854 4.9801 2 F :py 0.7068 0.0000 0.7586 -2.4293 3 F :py -0.7986 -0.0000 0.9859 -5.4310 4 F :py -0.0194 -0.0000 0.3755 -1.0111 5 F :dyz -0.0461 0.0000 0.0683 0.0314 6 F :dyz -0.1555 -0.0000 -1.5177 -1.1259 7 F :dyz 0.6550 0.0000 -0.2064 -0.0758 8 F :fxxy -0.0185 -0.0396 -0.0647 0.0190 9 F :fyyy -0.0185 0.0132 -0.0647 0.0190 10 F :fyzz 0.0557 -0.0000 0.1807 0.1204 11 F :fxxy 0.3017 0.0761 -0.0539 0.5251 12 F :fyyy 0.3017 -0.0254 -0.0539 0.5251 13 F :fyzz -0.5840 0.0000 -0.0670 0.5478 14 F :g500 -0.0477 0.3827 0.3122 0.1666 15 F :g500 -0.0477 -0.1276 0.3122 0.1666 16 F :g500 -0.0340 0.0000 0.0791 0.1222 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0125 -0.0582 0.1264 -0.0000 -0.0287 -0.1781 -0.0147 2 F :dxy 0.0494 -0.0440 0.0434 0.0000 0.1601 4.0138 0.1118 3 F :dxy 0.5950 0.3291 -0.3240 0.0000 0.0886 0.0860 -0.0022 4 F :fxyz -0.0049 -0.0387 -0.0452 0.0000 -0.2739 -0.0246 0.7791 5 F :fxyz -0.0006 0.5188 0.3932 -0.0000 0.1467 -0.0215 -0.3448 6 F :g500 -0.0118 -0.0407 0.0827 -0.1974 -0.1021 -0.5026 -0.0653 7 F :g500 -0.0118 -0.0407 0.0827 0.1974 -0.1021 -0.5026 -0.0653 8 F :g500 -0.0080 -0.0297 0.0969 -0.0000 0.3247 -0.5199 0.2027 Orbital 8 1 F :dxy -3.7855 2 F :dxy 15.3460 3 F :dxy -0.4220 4 F :fxyz -0.0185 5 F :fxyz 0.0216 6 F :g500 -1.6413 7 F :g500 -1.6413 8 F :g500 -1.6300 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7088 -0.0027 -0.0219 0.1011 0.0192 -0.0000 0.0636 2 F :s 0.0083 0.6319 -0.2853 0.2367 -0.3304 -0.0000 0.1454 3 F :s 0.0002 0.0030 0.3921 -1.4515 -0.6761 0.0000 -0.6886 4 F :s -0.0006 0.0292 -4.2466 -7.0972 10.7352 0.0000 -20.9883 5 F :s -0.0037 0.1062 -9.8427 23.2949 10.2327 -0.0000 6.2649 6 F :pz -0.0145 0.3201 -0.0643 -0.1770 0.3573 -0.0000 0.9531 7 F :pz 0.0099 -0.0012 -0.4059 -0.5170 0.9704 0.0000 -1.9817 8 F :pz 0.0017 -0.0674 5.3880 4.8914 -12.4660 -0.0000 22.7613 9 F :pz 0.0037 -0.0502 3.7226 -4.9404 -3.2275 0.0000 -0.3883 10 F :dxx -0.0006 0.0026 0.0103 -0.0382 -0.0246 -0.0016 -0.0195 11 F :dyy -0.0006 0.0026 0.0103 -0.0382 -0.0246 0.0016 -0.0195 12 F :dzz 0.0002 -0.0011 0.0004 -0.0400 0.0149 0.0000 -0.0369 13 F :dxx 0.0003 0.0023 0.0286 -0.0933 -0.0679 -0.0368 -0.0388 14 F :dyy 0.0003 0.0023 0.0286 -0.0933 -0.0679 0.0368 -0.0388 15 F :dzz -0.0027 -0.0017 -0.0455 -0.2367 0.1512 0.0000 -0.4372 16 F :dxx 0.0004 0.0088 0.2253 -1.7161 -0.2435 -0.5722 -1.6123 17 F :dyy 0.0004 0.0088 0.2253 -1.7161 -0.2435 0.5722 -1.6123 18 F :dzz 0.0007 -0.0036 -0.8778 -2.5534 2.5233 0.0000 -5.6148 19 F :fxxz -0.0003 0.0001 -0.0061 -0.0058 0.0146 -0.0051 -0.0293 20 F :fyyz -0.0003 0.0001 -0.0061 -0.0058 0.0146 0.0051 -0.0293 21 F :fzzz -0.0002 0.0006 0.0023 0.0086 -0.0070 -0.0000 0.0175 22 F :fxxz 0.0003 0.0032 -0.2469 -0.2475 0.5707 0.0514 -1.0766 23 F :fyyz 0.0003 0.0032 -0.2469 -0.2475 0.5707 -0.0514 -1.0766 24 F :fzzz 0.0005 0.0045 -0.1400 -0.1654 0.3193 0.0000 -0.6875 25 F :g500 -0.0001 0.0004 0.0058 -0.0142 -0.0112 0.0095 -0.0015 26 F :g500 -0.0002 0.0007 0.0115 -0.0283 -0.0224 0.0000 -0.0031 27 F :g500 0.0000 0.0003 0.0048 -0.0255 -0.0062 0.0015 -0.0175 28 F :g500 -0.0001 0.0004 0.0058 -0.0142 -0.0112 -0.0095 -0.0015 29 F :g500 0.0000 0.0003 0.0048 -0.0255 -0.0062 -0.0015 -0.0175 30 F :g500 0.0001 -0.0001 -0.0082 -0.0199 0.0218 0.0000 -0.0459 Orbital 8 9 10 11 12 1 F :s -0.2189 -0.0094 0.0000 -0.3709 -0.0218 2 F :s -1.3891 -0.0939 0.0000 -0.7224 -0.2044 3 F :s 3.3964 -0.2838 -0.0000 8.1031 -0.5883 4 F :s -6.5257 41.0034 -0.0000 -12.7279 -13.1907 5 F :s -23.9221 0.9353 0.0000 -18.4155 6.7405 6 F :pz 0.1913 0.6905 0.0000 -0.0407 0.5353 7 F :pz -0.1083 5.9030 -0.0000 0.3703 -4.7536 8 F :pz 6.0853 -53.1398 0.0000 1.1331 24.4659 9 F :pz 4.7769 -1.5200 -0.0000 3.1487 -1.1976 10 F :dxx 0.0812 -0.0165 -0.0597 0.1796 -0.0002 11 F :dyy 0.0812 -0.0165 0.0597 0.1796 -0.0002 12 F :dzz 0.0589 0.0423 -0.0000 0.1576 0.0100 13 F :dxx 0.2391 -0.0787 -0.0391 0.6075 0.0266 14 F :dyy 0.2391 -0.0787 0.0391 0.6075 0.0266 15 F :dzz 0.2678 0.8956 -0.0000 0.9158 -0.5014 16 F :dxx 2.6114 1.9032 0.5288 3.0919 -1.9482 17 F :dyy 2.6114 1.9032 -0.5288 3.0919 -1.9482 18 F :dzz 0.7021 9.4597 -0.0000 2.2253 -3.9165 19 F :fxxz -0.0022 0.0820 0.0226 0.0011 -0.0656 20 F :fyyz -0.0022 0.0820 -0.0226 0.0011 -0.0656 21 F :fzzz -0.0090 -0.0397 0.0000 -0.0169 0.0268 22 F :fxxz -0.1744 2.9052 -0.3812 0.2557 -1.3964 23 F :fyyz -0.1744 2.9052 0.3812 0.2557 -1.3964 24 F :fzzz -0.0515 2.0671 -0.0000 0.1209 -1.8966 25 F :g500 0.0358 -0.0167 -0.0396 0.0754 -0.0031 26 F :g500 0.0717 -0.0333 -0.0000 0.1509 -0.0062 27 F :g500 0.0508 0.0059 -0.0073 0.1191 -0.0067 28 F :g500 0.0358 -0.0167 0.0396 0.0754 -0.0031 29 F :g500 0.0508 0.0059 0.0073 0.1191 -0.0067 30 F :g500 0.0125 0.0872 -0.0000 0.0607 -0.0066 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7720 0.3769 0.5548 -0.2667 -0.5419 -0.0000 -0.4574 2 F :px 0.0089 -0.5930 1.0435 -2.6235 1.2989 -0.0000 1.9726 3 F :px 0.0319 2.4050 -2.3330 13.9950 -1.7883 0.0000 -13.0174 4 F :px 0.2239 -2.4372 1.7642 -0.1575 1.4418 0.0000 0.3410 5 F :dxz 0.0030 0.0094 -0.0423 -0.0370 -0.0582 -0.0000 0.0299 6 F :dxz 0.0060 -0.0209 0.0159 -0.0277 0.2119 0.0000 -0.0158 7 F :dxz -0.0062 0.2841 -2.2366 -3.7619 -2.5704 -0.0000 3.0418 8 F :fxxx 0.0005 -0.0111 0.0190 -0.0314 0.0396 0.0144 0.0640 9 F :fxyy 0.0005 -0.0111 0.0190 -0.0314 0.0396 -0.0431 0.0640 10 F :fxzz -0.0000 -0.0094 0.0163 -0.0175 0.0452 -0.0000 0.0538 11 F :fxxx 0.0039 -0.2579 0.4052 -1.1675 0.5734 -0.1779 1.4139 12 F :fxyy 0.0039 -0.2579 0.4052 -1.1675 0.5734 0.5336 1.4139 13 F :fxzz 0.0044 -0.3278 0.7850 -0.6243 1.6457 0.0000 0.3306 14 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 0.0015 0.0144 15 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 -0.0046 0.0144 16 F :g500 -0.0000 0.0098 -0.0498 -0.0731 -0.1303 -0.0000 0.0921 Orbital 8 9 10 11 1 F :px -0.1949 2.3038 -0.0000 4.0329 2 F :px -0.7073 -0.3679 0.0000 -1.6048 3 F :px -1.6795 -1.6427 0.0000 -7.0668 4 F :px -0.6014 -0.0251 0.0000 -0.9062 5 F :dxz 0.3728 -0.1000 -0.0000 -0.0818 6 F :dxz 0.1024 -0.5613 0.0000 1.7866 7 F :dxz 2.4152 -1.3465 -0.0000 1.0732 8 F :fxxx -0.0174 0.0439 -0.0013 -0.0369 9 F :fxyy -0.0174 0.0439 0.0040 -0.0369 10 F :fxzz -0.0138 0.1061 -0.0000 0.1653 11 F :fxxx -0.0937 0.2779 -0.0470 0.6552 12 F :fxyy -0.0937 0.2779 0.1411 0.6552 13 F :fxzz -1.5605 1.1675 0.0000 0.1270 14 F :g500 0.2148 0.1061 0.1795 -0.2545 15 F :g500 0.2148 0.1061 -0.5385 -0.2545 16 F :g500 0.2853 -0.3997 -0.0000 -0.0398 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7720 0.3769 0.5548 -0.2667 -0.5419 -0.0000 -0.4574 2 F :py 0.0089 -0.5930 1.0435 -2.6235 1.2989 0.0000 1.9726 3 F :py 0.0319 2.4050 -2.3330 13.9950 -1.7883 0.0000 -13.0174 4 F :py 0.2239 -2.4372 1.7642 -0.1575 1.4418 0.0000 0.3410 5 F :dyz 0.0030 0.0094 -0.0423 -0.0370 -0.0582 -0.0000 0.0299 6 F :dyz 0.0060 -0.0209 0.0159 -0.0277 0.2119 0.0000 -0.0158 7 F :dyz -0.0062 0.2841 -2.2366 -3.7619 -2.5704 -0.0000 3.0418 8 F :fxxy 0.0005 -0.0111 0.0190 -0.0314 0.0396 -0.0431 0.0640 9 F :fyyy 0.0005 -0.0111 0.0190 -0.0314 0.0396 0.0144 0.0640 10 F :fyzz -0.0000 -0.0094 0.0163 -0.0175 0.0452 -0.0000 0.0538 11 F :fxxy 0.0039 -0.2579 0.4052 -1.1675 0.5734 0.5336 1.4139 12 F :fyyy 0.0039 -0.2579 0.4052 -1.1675 0.5734 -0.1779 1.4139 13 F :fyzz 0.0044 -0.3278 0.7850 -0.6243 1.6457 0.0000 0.3306 14 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 -0.0046 0.0144 15 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 0.0015 0.0144 16 F :g500 -0.0000 0.0098 -0.0498 -0.0731 -0.1303 -0.0000 0.0921 Orbital 8 9 10 11 1 F :py -0.1949 2.3038 0.0000 4.0329 2 F :py -0.7073 -0.3679 0.0000 -1.6048 3 F :py -1.6795 -1.6427 0.0000 -7.0668 4 F :py -0.6014 -0.0251 0.0000 -0.9062 5 F :dyz 0.3728 -0.1000 -0.0000 -0.0818 6 F :dyz 0.1024 -0.5613 0.0000 1.7866 7 F :dyz 2.4152 -1.3465 -0.0000 1.0732 8 F :fxxy -0.0174 0.0439 0.0040 -0.0369 9 F :fyyy -0.0174 0.0439 -0.0013 -0.0369 10 F :fyzz -0.0138 0.1061 -0.0000 0.1653 11 F :fxxy -0.0937 0.2779 0.1411 0.6552 12 F :fyyy -0.0937 0.2779 -0.0470 0.6552 13 F :fyzz -1.5605 1.1675 0.0000 0.1270 14 F :g500 0.2148 0.1061 -0.5385 -0.2545 15 F :g500 0.2148 0.1061 0.1795 -0.2545 16 F :g500 0.2853 -0.3997 -0.0000 -0.0398 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0032 0.1195 -0.1362 -0.0000 -0.0381 0.2558 -0.1576 2 F :dxy 0.0735 0.0782 0.1027 0.0000 2.3048 -3.3299 1.5231 3 F :dxy 1.1444 -1.0575 -0.4886 0.0000 0.5714 0.3286 -0.1512 4 F :fxyz 0.0103 -0.0452 -0.0685 -0.0000 0.2540 0.4741 0.7015 5 F :fxyz -0.1027 0.7625 1.3389 0.0000 -0.9034 -0.8941 0.4215 6 F :g500 -0.0190 0.0791 -0.0816 -0.2116 -0.3341 0.4019 -0.1496 7 F :g500 -0.0190 0.0791 -0.0816 0.2116 -0.3341 0.4019 -0.1496 8 F :g500 -0.0031 0.0146 -0.1256 -0.0000 0.2664 0.7629 -0.8245 Orbital 8 1 F :dxy -3.7964 2 F :dxy 15.3147 3 F :dxy -0.4879 4 F :fxyz 0.0312 5 F :fxyz -0.0416 6 F :g500 -1.6258 7 F :g500 -1.6258 8 F :g500 -1.6342 Total CPU time used in SIRIUS : 0.64 seconds Total wall time used in SIRIUS : 0.32 seconds Date and time (Linux) : Wed Jan 22 20:00:34 2020 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -198.2654153951072544 Iter. 1: Coupled cluster CC2 energy : -198.2653861642347124 Iter. 2: Coupled cluster CC2 energy : -198.2673603964238112 Iter. 3: Coupled cluster CC2 energy : -198.2675597677208543 Iter. 4: Coupled cluster CC2 energy : -198.2675001061061266 Iter. 5: Coupled cluster CC2 energy : -198.2674969175040189 Iter. 6: Coupled cluster CC2 energy : -198.2674982357961539 Iter. 7: Coupled cluster CC2 energy : -198.2674982671400130 Iter. 8: Coupled cluster CC2 energy : -198.2674982299631381 Iter. 9: Coupled cluster CC2 energy : -198.2674982303424258 CC2 energy converged to within 0.10D-07 is -198.267498230342 Final 2-norm of the CC vector function: 1.96711070D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.6589729126 Total MP2 energy: -198.2654153951 Total CC2 energy: -198.2674982303 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7036971483 19.1485734692 2 0.7816643415 21.2701687201 3 1.1019102060 29.9845019810 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.563801082064742 @@ 1 2 -197.485833888830001 @@ 1 3 -197.165588024319703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4844 % Double Excitation Contribution : 2.5156 % ||T1||/||T2|| : 6.2251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.696228 | | 7 7 | 1 1 | 183 | | -0.696228 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053675 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4949 % Double Excitation Contribution : 3.5051 % ||T1||/||T2|| : 5.2469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.684777 | | 7 7 | 1 1 | 183 | | 0.684777 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.057001 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.094475 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.057001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196464 Printed all double excitations greater than 0.037444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3289 % Double Excitation Contribution : 3.6711 % ||T1||/||T2|| : 5.1224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.956274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.044862 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.063848 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.063848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038320 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6678315073 18.1726197328 2 0.6883465696 18.7308629748 3 1.0381645911 28.2498955626 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.599666723035625 @@ 1 2 -197.579151660748352 @@ 1 3 -197.229333639203901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1688 % Double Excitation Contribution (+/-): 0.4072 % / 0.4240 % ||T1||/||T2|| : 10.9229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.694980 | | 7 7 | 1 1 | 183 | | 0.694980 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.038433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0543 % Double Excitation Contribution (+/-): 0.2732 % / 0.6726 % ||T1||/||T2|| : 10.2342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.700292 | | 7 7 | 1 1 | 183 | | 0.700292 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.044021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8613 % Double Excitation Contribution (+/-): 0.3853 % / 0.7534 % ||T1||/||T2|| : 9.3178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.948633 | | 5 5 | 1 2 | 140 | | 0.223610 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (+) 14083 | 0.022133 | | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.030110 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (+) 16708 | 0.022133 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.030110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021342 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4290323348 11.6745637016 2 1.0129327744 27.5633029034 3 1.1130133820 30.2866347682 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.838465895509898 @@ 2 2 -197.254565455931470 @@ 2 3 -197.154484848350478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2798 % Double Excitation Contribution : 3.7202 % ||T1||/||T2|| : 5.0872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.977446 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.041605 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.090020 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.075910 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.040803 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.039107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196245 Printed all double excitations greater than 0.038576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6774 % Double Excitation Contribution : 3.3226 % ||T1||/||T2|| : 5.3942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.959101 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | 0.062837 | | 1 5 2 5 | 4 12 1 2 | 49 151 | 21949 | -0.036693 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | 0.081144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196649 Printed all double excitations greater than 0.036456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2663 % Double Excitation Contribution : 3.7337 % ||T1||/||T2|| : 5.0777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.971896 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.065186 | | 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.061522 | | 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | -0.057981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038646 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4164235644 11.3314616053 2 0.9869439905 26.8561121195 3 1.1033298742 30.0231331174 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.851074665931918 @@ 2 2 -197.280554239832128 @@ 2 3 -197.164168356133729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7458 % Double Excitation Contribution (+/-): 0.4048 % / 0.8495 % ||T1||/||T2|| : 8.8730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.986810 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.040371 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.033206 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.037773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9960 % Double Excitation Contribution (+/-): 0.3213 % / 0.6827 % ||T1||/||T2|| : 9.9299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.940696 | | 5 6 | 3 1 | 113 | | -0.211151 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | 0.023380 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | -0.029855 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | -0.030019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7368 % Double Excitation Contribution (+/-): 0.3985 % / 0.8647 % ||T1||/||T2|| : 8.8409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.960477 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | 0.024732 | | 6 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.032543 | | 6 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | 0.026027 | | 6 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.030086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022479 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4290323348 11.6745637016 2 1.0129327744 27.5633029034 3 1.1130133820 30.2866347682 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.838465895509898 @@ 3 2 -197.254565455931441 @@ 3 3 -197.154484848350393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2798 % Double Excitation Contribution : 3.7202 % ||T1||/||T2|| : 5.0872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.977446 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.041605 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.075910 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.090020 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.040803 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.039107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196245 Printed all double excitations greater than 0.038576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6774 % Double Excitation Contribution : 3.3226 % ||T1||/||T2|| : 5.3942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.959101 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 4 23 3 2 | 34 162 | 23540 | -0.036693 | | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | 0.062837 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | 0.081144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196649 Printed all double excitations greater than 0.036456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2663 % Double Excitation Contribution : 3.7337 % ||T1||/||T2|| : 5.0777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.971896 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.061522 | | 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.065186 | | 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | -0.057981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038646 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4164235644 11.3314616053 2 0.9869439905 26.8561121195 3 1.1033298742 30.0231331174 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.851074665931918 @@ 3 2 -197.280554239832128 @@ 3 3 -197.164168356133644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7458 % Double Excitation Contribution (+/-): 0.4048 % / 0.8495 % ||T1||/||T2|| : 8.8730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.986810 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.037773 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.040371 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.033206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9960 % Double Excitation Contribution (+/-): 0.3213 % / 0.6827 % ||T1||/||T2|| : 9.9299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.940696 | | 5 7 | 3 1 | 121 | | -0.211151 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | -0.029855 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | -0.030019 | | 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | -0.023380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7368 % Double Excitation Contribution (+/-): 0.3985 % / 0.8647 % ||T1||/||T2|| : 8.8409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.960477 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | 0.026027 | | 7 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.030086 | | 7 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | 0.024732 | | 7 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.032543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022479 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7026738267 19.1207274719 2 0.7036970190 19.1485699524 3 1.2417201631 33.7889244404 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.564824403669917 @@ 4 2 -197.563801211307748 @@ 4 3 -197.025778067205039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0710 % Double Excitation Contribution : 2.9290 % ||T1||/||T2|| : 5.7569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.694334 | | 7 6 | 1 1 | 71 | | -0.694334 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.048791 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.048791 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.048791 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.048791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8309 % Double Excitation Contribution : 3.1691 % ||T1||/||T2|| : 5.5276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.693890 | | 7 6 | 1 1 | 71 | | 0.693890 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.055634 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.051354 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.051354 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.055634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196805 Printed all double excitations greater than 0.035604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5471 % Double Excitation Contribution : 5.4529 % ||T1||/||T2|| : 4.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.685518 | | 3 2 | 1 1 | 25 | | 0.685518 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 23 2 2 | 11 50 | 26227 | 0.049983 | | 2 1 3 1 | 12 25 1 3 | 51 79 | 29167 | 0.049983 | | 8 1 5 1 | 4 25 2 3 | 66 79 | 29182 | 0.054388 | | 6 1 7 1 | 11 22 1 2 | 96 49 | 26212 | 0.054388 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.051000 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.051000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194471 Printed all double excitations greater than 0.046703 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6883468172 18.7308697119 2 0.7028564012 19.1256955775 3 1.2341871246 33.5839400352 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.579151413166613 @@ 4 2 -197.564641829142289 @@ 4 3 -197.033311105715370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0543 % Double Excitation Contribution (+/-): 0.2732 % / 0.6725 % ||T1||/||T2|| : 10.2343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.700292 | | 7 6 | 1 1 | 71 | | 0.700292 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.023083 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.020936 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.020936 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.023083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9623 % Double Excitation Contribution (+/-): 0.2843 % / 0.7534 % ||T1||/||T2|| : 9.7656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.701139 | | 7 6 | 1 1 | 71 | | 0.701139 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.026803 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.022475 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022475 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2299 % Double Excitation Contribution (+/-): 0.5061 % / 1.2640 % ||T1||/||T2|| : 7.4493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.697117 | | 3 2 | 1 1 | 25 | | 0.697117 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 4 25 2 3 | 66 79 | (-) 29182 | -0.027581 | | 6 1 7 1 | 11 22 1 2 | 96 49 | (-) 26212 | -0.027581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198222 Printed all double excitations greater than 0.026609 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4711666504 12.8210967518 2 0.4918124572 13.3828977325 3 1.0537406708 28.6737422499 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.796331579909861 @@ 5 2 -197.775685773129652 @@ 5 3 -197.213757559574788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8982 % Double Excitation Contribution : 3.1018 % ||T1||/||T2|| : 5.5892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.694489 | | 3 7 | 1 1 | 184 | | -0.694489 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.041246 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.038390 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.057721 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.038390 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.041246 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.057721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5932 % Double Excitation Contribution : 3.4068 % ||T1||/||T2|| : 5.3247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.693809 | | 3 7 | 1 1 | 184 | | 0.693809 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.046876 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.038961 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.058777 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.038961 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.046876 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.058777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.036915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7881 % Double Excitation Contribution : 4.2119 % ||T1||/||T2|| : 4.7689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.961909 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.046226 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.073997 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.073997 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.056936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195743 Printed all double excitations greater than 0.041046 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4437355884 12.0746595828 2 0.4621306921 12.5752158168 3 1.0300178953 28.0282126934 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.823762641972991 @@ 5 2 -197.805367538283690 @@ 5 3 -197.237480334995837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0517 % Double Excitation Contribution (+/-): 0.3282 % / 0.6201 % ||T1||/||T2|| : 10.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.698949 | | 3 7 | 1 1 | 184 | | 0.698949 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.019777 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.020180 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.023680 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.020180 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023680 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.019777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9710 % Double Excitation Contribution (+/-): 0.3146 % / 0.7144 % ||T1||/||T2|| : 9.8072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.701153 | | 3 7 | 1 1 | 184 | | 0.701153 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.023044 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.024173 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.023044 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.024173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6356 % Double Excitation Contribution (+/-): 0.4817 % / 0.8827 % ||T1||/||T2|| : 8.5025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | 0.219531 | | 5 1 | 1 3 | 57 | | 0.952643 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.030512 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.035643 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.030512 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.035643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023362 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4295357593 11.6882625789 2 0.5792231688 15.7614641902 3 1.1758708770 31.9970742161 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.837962471016681 @@ 6 2 -197.688275061516094 @@ 6 3 -197.091627353315943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9326 % Double Excitation Contribution : 3.0674 % ||T1||/||T2|| : 5.6215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.964460 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.038066 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.058725 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.035221 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.071674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.035028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5599 % Double Excitation Contribution : 3.4401 % ||T1||/||T2|| : 5.2980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.962037 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.079295 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.038898 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.067462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196530 Printed all double excitations greater than 0.037095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2438 % Double Excitation Contribution : 2.7562 % ||T1||/||T2|| : 5.9399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 114 | | -0.646898 | | 4 7 | 1 1 | 139 | | -0.646898 | | 5 2 | 1 1 | 46 | | -0.327752 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 16 8 3 2 | 72 23 | 4428 | 0.010281 | | 5 2 1 1 | 26 13 2 3 | 54 43 | 8370 | 0.007669 | | 5 2 1 1 | 23 13 3 3 | 79 43 | 8395 | 0.007669 | | 5 2 1 1 | 2 14 1 3 | 2 44 | 8516 | -0.007485 | | 5 2 1 1 | 27 14 1 3 | 27 44 | 8541 | -0.007485 | | 5 2 1 1 | 9 14 3 3 | 65 44 | 8579 | -0.007202 | | 6 2 2 1 | 13 8 1 2 | 97 23 | 4453 | 0.010281 | | 6 2 2 1 | 12 15 1 3 | 96 45 | 8808 | -0.012812 | | 1 2 5 1 | 21 8 1 2 | 135 23 | 4491 | 0.008358 | | 1 2 5 1 | 25 9 2 2 | 166 24 | 4720 | 0.008125 | | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.007841 | | 1 2 5 1 | 7 15 1 3 | 121 45 | 8833 | -0.012812 | | 1 2 5 1 | 18 15 2 3 | 159 45 | 8871 | -0.010737 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.008061 | | 3 2 7 1 | 8 9 1 2 | 191 24 | 4745 | 0.008125 | | 5 1 1 2 | 8 18 2 1 | 36 63 | 12312 | -0.015953 | | 5 1 1 2 | 5 18 3 1 | 61 63 | 12337 | -0.012931 | | 5 1 1 2 | 9 19 1 1 | 9 64 | 12483 | -0.007272 | | 5 1 1 2 | 19 19 2 1 | 47 64 | 12521 | -0.006747 | | 6 1 2 2 | 15 18 1 1 | 99 63 | 12375 | -0.017828 | | 2 1 6 2 | 14 18 1 1 | 182 63 | 12458 | -0.009072 | | 5 4 1 3 | 20 2 2 1 | 48 74 | 14502 | -0.011375 | | 5 4 1 3 | 17 2 3 1 | 73 74 | 14527 | -0.014398 | | 5 4 1 3 | 21 3 1 1 | 21 75 | 14673 | -0.008298 | | 7 4 3 3 | 12 2 1 1 | 111 74 | 14565 | -0.012072 | | 5 6 1 5 | 14 10 2 2 | 42 105 | 20634 | 0.014604 | | 5 6 1 5 | 11 10 3 2 | 67 105 | 20659 | 0.014604 | | 5 6 1 5 | 4 12 1 2 | 4 107 | 20992 | 0.007552 | | 5 6 1 5 | 1 12 2 2 | 29 107 | 21017 | -0.007740 | | 5 6 1 5 | 4 13 2 2 | 32 108 | 21218 | 0.007349 | | 5 6 1 5 | 1 13 3 2 | 57 108 | 21243 | 0.007349 | | 7 6 3 5 | 6 10 1 2 | 105 105 | 20697 | 0.014890 | | 1 6 5 5 | 6 11 1 2 | 120 106 | 20910 | -0.007311 | | 1 6 5 5 | 22 11 1 2 | 136 106 | 20926 | -0.009595 | | 5 5 1 6 | 24 15 1 1 | 24 125 | 24576 | 0.011146 | | 5 5 1 6 | 21 15 2 1 | 49 125 | 24601 | 0.007273 | | 5 5 1 6 | 7 16 2 1 | 35 126 | 24785 | -0.010745 | | 5 5 1 6 | 10 16 2 1 | 38 126 | 24788 | -0.010363 | | 5 5 1 6 | 7 16 3 1 | 63 126 | 24813 | 0.009731 | | 5 5 1 6 | 14 18 1 1 | 14 128 | 25160 | -0.008399 | | 5 5 1 6 | 11 18 2 1 | 39 128 | 25185 | -0.007032 | | 5 5 1 6 | 8 26 2 1 | 36 136 | 26766 | 0.010423 | | 5 5 1 6 | 5 26 3 1 | 61 136 | 26791 | 0.014296 | | 5 5 1 6 | 9 27 1 1 | 9 137 | 26937 | -0.012566 | | 5 5 1 6 | 19 27 2 1 | 47 137 | 26975 | -0.009756 | | 5 5 1 6 | 22 27 2 1 | 50 137 | 26978 | -0.009667 | | 5 5 1 6 | 19 27 3 1 | 75 137 | 27003 | 0.010298 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.031941 | | 6 5 2 6 | 7 17 1 1 | 91 127 | 25039 | -0.007193 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.019884 | | 7 5 3 6 | 4 28 1 1 | 103 138 | 27229 | 0.007234 | | 1 5 5 6 | 4 16 1 1 | 118 126 | 24868 | 0.019901 | | 1 5 5 6 | 2 16 2 1 | 143 126 | 24893 | 0.014783 | | 1 5 5 6 | 16 27 1 1 | 130 137 | 27058 | 0.014879 | | 1 5 5 6 | 14 27 2 1 | 155 137 | 27083 | 0.019997 | | 2 5 6 6 | 2 15 1 1 | 170 125 | 24722 | -0.012364 | | 2 5 6 6 | 13 16 1 1 | 181 126 | 24931 | 0.012714 | | 2 5 6 6 | 14 26 1 1 | 182 136 | 26912 | -0.010340 | | 3 5 7 6 | 12 15 1 1 | 195 125 | 24747 | -0.010138 | | 3 5 7 6 | 10 27 1 1 | 193 137 | 27121 | 0.010217 | | 5 8 1 7 | 26 1 1 1 | 26 139 | 27350 | -0.007007 | | 5 8 1 7 | 23 1 2 1 | 51 139 | 27375 | -0.008374 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.012288 | | 6 1 1 1 | 15 8 1 3 | 15 62 | 37829 | -0.010319 | | 6 1 1 1 | 3 8 2 3 | 18 62 | 37832 | 0.008569 | | 6 1 1 1 | 11 8 3 3 | 41 62 | 37855 | 0.016027 | | 6 1 1 1 | 12 8 3 3 | 42 62 | 37856 | 0.006939 | | 5 1 2 1 | 11 8 1 3 | 56 62 | 37870 | 0.013532 | | 2 1 5 1 | 3 8 2 3 | 99 62 | 37913 | 0.013942 | | 2 1 5 1 | 5 8 2 3 | 101 62 | 37915 | 0.009828 | | 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.031263 | | 1 1 6 1 | 17 8 1 3 | 128 62 | 37942 | -0.012758 | | 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.027462 | | 4 1 7 1 | 5 8 1 3 | 143 62 | 37957 | -0.011336 | | 6 5 1 5 | 5 15 1 2 | 5 154 | 51251 | 0.015027 | | 6 5 1 5 | 7 15 1 2 | 7 154 | 51253 | 0.014493 | | 6 5 1 5 | 5 15 2 2 | 20 154 | 51266 | 0.013227 | | 6 5 1 5 | 7 15 2 2 | 22 154 | 51268 | 0.013400 | | 5 5 2 5 | 19 15 1 2 | 64 154 | 51310 | 0.009822 | | 2 5 5 5 | 4 20 2 1 | 100 131 | 47988 | -0.009069 | | 2 5 5 5 | 10 15 1 2 | 91 154 | 51337 | -0.026760 | | 2 5 5 5 | 11 15 1 2 | 92 154 | 51338 | -0.013218 | | 2 5 5 5 | 12 15 1 2 | 93 154 | 51339 | 0.011948 | | 2 5 5 5 | 10 15 2 2 | 106 154 | 51352 | -0.022167 | | 2 5 5 5 | 11 15 2 2 | 107 154 | 51353 | -0.010897 | | 2 5 5 5 | 12 15 2 2 | 108 154 | 51354 | 0.010149 | | 1 5 6 5 | 4 20 1 1 | 115 131 | 48003 | -0.008535 | | 1 5 6 5 | 13 14 1 2 | 124 153 | 51224 | 0.018217 | | 1 5 6 5 | 15 14 1 2 | 126 153 | 51226 | -0.007967 | | 1 5 6 5 | 17 14 1 2 | 128 153 | 51228 | 0.009725 | | 6 7 1 7 | 10 6 2 1 | 25 188 | 56235 | 0.009822 | | 5 7 2 7 | 7 6 1 1 | 52 188 | 56262 | -0.020963 | | 5 7 2 7 | 8 6 1 1 | 53 188 | 56263 | -0.010816 | | 5 7 2 7 | 9 6 1 1 | 54 188 | 56264 | 0.010081 | | 5 7 2 7 | 22 6 1 1 | 67 188 | 56277 | -0.027964 | | 5 7 2 7 | 23 6 1 1 | 68 188 | 56278 | -0.013299 | | 5 7 2 7 | 24 6 1 1 | 69 188 | 56279 | 0.012016 | | 2 7 5 7 | 4 5 1 1 | 85 187 | 56149 | 0.018217 | | 2 7 5 7 | 8 5 1 1 | 89 187 | 56153 | 0.009725 | | 1 7 6 7 | 1 5 1 1 | 112 187 | 56176 | 0.012745 | | 1 7 6 7 | 3 5 1 1 | 114 187 | 56178 | 0.013376 | | 1 7 6 7 | 16 5 1 1 | 127 187 | 56191 | 0.015508 | | 1 7 6 7 | 18 5 1 1 | 129 187 | 56193 | 0.014517 | | 7 7 1 6 | 6 7 2 1 | 21 77 | 68787 | -0.007967 | | 8 7 1 5 | 6 13 2 2 | 14 108 | 82984 | -0.007193 | | 4 7 5 5 | 1 12 2 1 | 63 92 | 81433 | -0.007552 | | 4 7 5 5 | 6 11 2 2 | 68 106 | 82838 | 0.007846 | | 3 7 6 5 | 14 11 1 1 | 84 91 | 81354 | -0.007311 | | 3 7 6 5 | 4 12 1 1 | 74 92 | 81444 | -0.007740 | | 2 7 7 5 | 13 11 1 1 | 98 91 | 81368 | -0.009595 | | 8 5 1 7 | 4 12 1 1 | 4 130 | 85174 | -0.007234 | | 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | 0.012062 | | 6 5 3 7 | 9 10 1 1 | 48 128 | 85018 | 0.007750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197225 Printed all double excitations greater than 0.006641 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4142645226 11.2727110887 2 0.5764746232 15.6866724596 3 1.1310990405 30.7787705693 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.853233707752651 @@ 6 2 -197.691023607128216 @@ 6 3 -197.136399189887271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9988 % Double Excitation Contribution (+/-): 0.3176 % / 0.6835 % ||T1||/||T2|| : 9.9440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.977797 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.025230 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.029378 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.032027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8311 % Double Excitation Contribution (+/-): 0.3669 % / 0.8020 % ||T1||/||T2|| : 9.1952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.977489 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.037486 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.030459 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.034095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3033 % Double Excitation Contribution (+/-): 0.2212 % / 0.4755 % ||T1||/||T2|| : 11.9387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 114 | | -0.699633 | | 4 7 | 1 1 | 139 | | -0.699633 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 16 8 3 2 | 72 23 | (-) 4428 | 0.005606 | | 5 2 1 1 | 26 13 2 3 | 54 43 | (-) 8370 | 0.003835 | | 5 2 1 1 | 23 13 3 3 | 79 43 | (-) 8395 | 0.003835 | | 5 2 1 1 | 2 14 1 3 | 2 44 | (-) 8516 | -0.003930 | | 5 2 1 1 | 27 14 1 3 | 27 44 | (-) 8541 | -0.003930 | | 6 2 2 1 | 13 8 1 2 | 97 23 | (-) 4453 | 0.005606 | | 6 2 2 1 | 12 15 1 3 | 96 45 | (-) 8808 | -0.006843 | | 7 2 3 1 | 15 10 1 2 | 114 25 | (-) 4866 | 0.003476 | | 1 2 5 1 | 25 9 2 2 | 166 24 | (-) 4720 | 0.004288 | | 1 2 5 1 | 25 10 1 2 | 139 25 | (-) 4891 | 0.003476 | | 1 2 5 1 | 7 15 1 3 | 121 45 | (-) 8833 | -0.006843 | | 3 2 7 1 | 8 9 1 2 | 191 24 | (-) 4745 | 0.004288 | | 5 1 1 2 | 8 18 2 1 | 36 63 | (-) 12312 | -0.007679 | | 5 1 1 2 | 5 18 3 1 | 61 63 | (-) 12337 | -0.006168 | | 5 1 1 2 | 9 19 1 1 | 9 64 | (-) 12483 | -0.003539 | | 2 1 6 2 | 14 18 1 1 | 182 63 | (-) 12458 | -0.004413 | | 5 4 1 3 | 20 2 2 1 | 48 74 | (+) 14502 | -0.005258 | | 5 4 1 3 | 20 2 2 1 | 48 74 | (-) 14502 | -0.006062 | | 5 4 1 3 | 17 2 3 1 | 73 74 | (-) 14527 | -0.007573 | | 5 4 1 3 | 21 3 1 1 | 21 75 | (-) 14673 | -0.004361 | | 3 4 7 3 | 11 2 1 1 | 194 74 | (-) 14648 | -0.003487 | | 5 6 1 5 | 14 10 2 2 | 42 105 | (-) 20634 | 0.005990 | | 5 6 1 5 | 11 10 3 2 | 67 105 | (-) 20659 | 0.005990 | | 5 6 1 5 | 2 12 1 2 | 2 107 | (+) 20990 | -0.004798 | | 5 6 1 5 | 3 12 1 2 | 3 107 | (-) 20991 | -0.004746 | | 5 6 1 5 | 4 12 1 2 | 4 107 | (-) 20992 | -0.004098 | | 5 6 1 5 | 5 12 1 2 | 5 107 | (+) 20993 | 0.004261 | | 5 6 1 5 | 1 12 2 2 | 29 107 | (-) 21017 | 0.004298 | | 5 6 1 5 | 4 13 2 2 | 32 108 | (-) 21218 | 0.003743 | | 5 6 1 5 | 1 13 3 2 | 57 108 | (-) 21243 | 0.003743 | | 1 6 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | 0.003968 | | 1 6 5 5 | 20 11 1 2 | 134 106 | (+) 20924 | -0.006121 | | 1 6 5 5 | 20 11 2 2 | 161 106 | (-) 20951 | 0.005392 | | 5 5 1 6 | 24 15 1 1 | 24 125 | (-) 24576 | 0.004098 | | 5 5 1 6 | 21 15 2 1 | 49 125 | (-) 24601 | 0.003875 | | 5 5 1 6 | 10 16 2 1 | 38 126 | (-) 24788 | -0.004281 | | 5 5 1 6 | 7 16 3 1 | 63 126 | (+) 24813 | 0.004530 | | 5 5 1 6 | 7 16 3 1 | 63 126 | (-) 24813 | 0.004695 | | 5 5 1 6 | 10 17 3 1 | 66 127 | (-) 25014 | 0.003868 | | 5 5 1 6 | 14 18 1 1 | 14 128 | (-) 25160 | -0.004596 | | 5 5 1 6 | 11 18 2 1 | 39 128 | (-) 25185 | -0.003767 | | 5 5 1 6 | 8 26 2 1 | 36 136 | (+) 26766 | 0.004970 | | 5 5 1 6 | 9 27 1 1 | 9 137 | (-) 26937 | -0.005165 | | 5 5 1 6 | 22 27 2 1 | 50 137 | (-) 26978 | -0.004660 | | 5 5 1 6 | 19 27 3 1 | 75 137 | (-) 27003 | 0.004246 | | 5 5 1 6 | 23 28 1 1 | 23 138 | (-) 27149 | -0.003706 | | 5 5 1 6 | 22 28 3 1 | 78 138 | (-) 27204 | -0.003874 | | 7 5 3 6 | 1 26 1 1 | 100 136 | (-) 26830 | -0.003754 | | 1 5 5 6 | 2 16 2 1 | 143 126 | (-) 24893 | 0.003774 | | 1 5 5 6 | 16 17 2 1 | 157 127 | (+) 25105 | -0.004529 | | 1 5 5 6 | 16 27 1 1 | 130 137 | (+) 27058 | 0.007598 | | 1 5 5 6 | 16 27 1 1 | 130 137 | (-) 27058 | 0.003735 | | 2 5 6 6 | 2 15 1 1 | 170 125 | (+) 24722 | -0.005836 | | 2 5 6 6 | 2 15 1 1 | 170 125 | (-) 24722 | -0.005120 | | 2 5 6 6 | 14 26 1 1 | 182 136 | (+) 26912 | -0.005328 | | 2 5 6 6 | 14 26 1 1 | 182 136 | (-) 26912 | -0.004770 | | 3 5 7 6 | 12 15 1 1 | 195 125 | (-) 24747 | -0.004725 | | 3 5 7 6 | 1 16 1 1 | 184 126 | (-) 24934 | 0.003648 | | 5 8 1 7 | 26 1 1 1 | 26 139 | (+) 27350 | -0.003533 | | 5 8 1 7 | 26 1 1 1 | 26 139 | (-) 27350 | -0.003781 | | 5 8 1 7 | 23 1 2 1 | 51 139 | (-) 27375 | -0.004610 | | 5 1 2 1 | 22 9 1 3 | 67 63 | (+) 38027 | -0.003769 | | 8 1 3 1 | 1 13 1 3 | 74 67 | (+) 38618 | 0.006881 | | 2 1 5 1 | 10 10 1 3 | 91 64 | (+) 38197 | -0.003697 | | 1 1 6 1 | 7 10 1 3 | 118 64 | (+) 38224 | 0.005132 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.003901 | | 6 5 1 5 | 5 15 1 2 | 5 154 | (-) 51251 | -0.008598 | | 6 5 1 5 | 7 15 1 2 | 7 154 | (-) 51253 | -0.007733 | | 6 5 1 5 | 5 15 2 2 | 20 154 | (-) 51266 | -0.006934 | | 6 5 1 5 | 7 15 2 2 | 22 154 | (-) 51268 | -0.007093 | | 5 5 2 5 | 18 15 1 2 | 63 154 | (-) 51309 | -0.004850 | | 5 5 2 5 | 19 15 1 2 | 64 154 | (-) 51310 | -0.004819 | | 5 5 2 5 | 22 15 1 2 | 67 154 | (-) 51313 | 0.003459 | | 2 5 5 5 | 10 15 1 2 | 91 154 | (-) 51337 | 0.014699 | | 2 5 5 5 | 11 15 1 2 | 92 154 | (-) 51338 | 0.005561 | | 2 5 5 5 | 12 15 1 2 | 93 154 | (-) 51339 | -0.003725 | | 2 5 5 5 | 10 15 2 2 | 106 154 | (+) 51352 | -0.009983 | | 2 5 5 5 | 10 15 2 2 | 106 154 | (-) 51352 | 0.011540 | | 2 5 5 5 | 11 15 2 2 | 107 154 | (+) 51353 | -0.004581 | | 2 5 5 5 | 11 15 2 2 | 107 154 | (-) 51353 | 0.005019 | | 2 5 5 5 | 12 15 2 2 | 108 154 | (+) 51354 | 0.003973 | | 2 5 5 5 | 12 15 2 2 | 108 154 | (-) 51354 | -0.004378 | | 2 5 5 5 | 1 17 1 2 | 82 156 | (+) 51620 | -0.003576 | | 1 5 6 5 | 13 14 1 2 | 124 153 | (+) 51224 | 0.006225 | | 1 5 6 5 | 13 14 1 2 | 124 153 | (-) 51224 | -0.009056 | | 1 5 6 5 | 17 14 1 2 | 128 153 | (-) 51228 | -0.005148 | | 6 7 1 7 | 9 6 2 1 | 24 188 | (-) 56234 | -0.004850 | | 6 7 1 7 | 10 6 2 1 | 25 188 | (-) 56235 | -0.004819 | | 6 7 1 7 | 13 6 2 1 | 28 188 | (-) 56238 | 0.003459 | | 5 7 2 7 | 7 6 1 1 | 52 188 | (-) 56262 | 0.011704 | | 5 7 2 7 | 8 6 1 1 | 53 188 | (-) 56263 | 0.005040 | | 5 7 2 7 | 9 6 1 1 | 54 188 | (-) 56264 | -0.004409 | | 5 7 2 7 | 22 6 1 1 | 67 188 | (-) 56277 | 0.014535 | | 5 7 2 7 | 23 6 1 1 | 68 188 | (-) 56278 | 0.005540 | | 5 7 2 7 | 24 6 1 1 | 69 188 | (-) 56279 | -0.003695 | | 2 7 5 7 | 4 5 1 1 | 85 187 | (+) 56149 | 0.006225 | | 2 7 5 7 | 4 5 1 1 | 85 187 | (-) 56149 | -0.009056 | | 2 7 5 7 | 6 5 1 1 | 87 187 | (-) 56151 | -0.004252 | | 2 7 5 7 | 8 5 1 1 | 89 187 | (+) 56153 | 0.003576 | | 2 7 5 7 | 8 5 1 1 | 89 187 | (-) 56153 | -0.005148 | | 1 7 6 7 | 1 5 1 1 | 112 187 | (+) 56176 | 0.004595 | | 1 7 6 7 | 1 5 1 1 | 112 187 | (-) 56176 | -0.007426 | | 1 7 6 7 | 3 5 1 1 | 114 187 | (-) 56178 | -0.007170 | | 1 7 6 7 | 16 5 1 1 | 127 187 | (-) 56191 | -0.008106 | | 1 7 6 7 | 17 5 1 1 | 128 187 | (+) 56192 | 0.005867 | | 1 7 6 7 | 18 5 1 1 | 129 187 | (-) 56193 | -0.007656 | | 7 3 1 2 | 15 14 1 1 | 15 38 | (+) 63087 | -0.003769 | | 3 3 5 2 | 11 14 2 1 | 107 38 | (+) 63179 | -0.003697 | | 4 3 6 2 | 4 14 1 1 | 115 38 | (+) 63187 | 0.005132 | | 7 2 1 3 | 8 1 2 1 | 23 40 | (+) 63387 | 0.006881 | | 7 7 1 6 | 14 7 3 1 | 44 77 | (+) 68810 | -0.004365 | | 7 7 1 6 | 15 7 3 1 | 45 77 | (+) 68811 | 0.005298 | | 8 7 2 6 | 1 7 1 1 | 46 77 | (+) 68812 | -0.007611 | | 8 7 2 6 | 3 7 1 1 | 48 77 | (+) 68814 | 0.003536 | | 3 7 5 6 | 9 7 1 1 | 90 77 | (+) 68856 | 0.009983 | | 3 7 5 6 | 10 7 1 1 | 91 77 | (+) 68857 | 0.004581 | | 3 7 5 6 | 11 7 1 1 | 92 77 | (+) 68858 | -0.003973 | | 1 7 7 6 | 26 13 1 1 | 145 83 | (-) 69787 | 0.004252 | | 6 1 3 3 | 1 5 1 1 | 40 58 | (+) 78010 | 0.005258 | | 8 7 1 5 | 6 12 1 1 | 6 92 | (+) 81376 | -0.006121 | | 8 7 1 5 | 8 12 1 1 | 8 92 | (+) 81378 | 0.006105 | | 8 7 1 5 | 8 12 1 1 | 8 92 | (-) 81378 | -0.005392 | | 8 7 1 5 | 4 13 1 2 | 4 108 | (-) 82974 | -0.003868 | | 7 7 2 5 | 9 12 1 2 | 33 107 | (+) 82903 | 0.003413 | | 6 7 3 5 | 1 9 1 2 | 40 104 | (+) 82610 | -0.004031 | | 6 7 3 5 | 1 9 1 2 | 40 104 | (-) 82610 | 0.004054 | | 4 7 5 5 | 1 12 2 1 | 63 92 | (-) 81433 | 0.004098 | | 3 7 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | 0.003968 | | 3 7 6 5 | 2 12 1 1 | 72 92 | (+) 81442 | -0.004798 | | 3 7 6 5 | 3 12 1 1 | 73 92 | (-) 81443 | -0.004746 | | 3 7 6 5 | 4 12 1 1 | 74 92 | (-) 81444 | 0.004298 | | 3 7 6 5 | 5 12 1 1 | 75 92 | (+) 81445 | 0.004261 | | 3 7 6 5 | 6 8 1 2 | 76 103 | (+) 82546 | -0.003990 | | 3 7 6 5 | 10 13 1 2 | 80 108 | (+) 83050 | 0.004529 | | 2 7 7 5 | 3 10 1 2 | 88 105 | (+) 82758 | 0.004530 | | 2 5 7 7 | 9 11 1 1 | 94 129 | (-) 85164 | -0.003874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.003339 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4295357593 11.6882625789 2 0.5792231688 15.7614641902 3 1.1758708770 31.9970742161 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.837962471016681 @@ 7 2 -197.688275061516094 @@ 7 3 -197.091627353315943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9326 % Double Excitation Contribution : 3.0674 % ||T1||/||T2|| : 5.6215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.964460 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.035221 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.058725 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.038066 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.071674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.035028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5599 % Double Excitation Contribution : 3.4401 % ||T1||/||T2|| : 5.2980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.962037 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.038898 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.067462 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.079295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196530 Printed all double excitations greater than 0.037095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2438 % Double Excitation Contribution : 2.7562 % ||T1||/||T2|| : 5.9399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 122 | | 0.646898 | | 4 6 | 1 1 | 112 | | -0.646898 | | 5 3 | 1 1 | 54 | | -0.327752 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 14 8 3 2 | 70 23 | 4426 | 0.010281 | | 5 3 1 1 | 24 8 3 2 | 80 23 | 4436 | -0.010281 | | 5 3 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.007669 | | 5 3 1 1 | 6 13 3 3 | 62 43 | 8378 | -0.007669 | | 5 3 1 1 | 10 14 1 3 | 10 44 | 8524 | 0.007485 | | 5 3 1 1 | 17 14 3 3 | 73 44 | 8587 | -0.007202 | | 6 3 2 1 | 10 15 1 3 | 94 45 | 8806 | -0.012812 | | 7 3 3 1 | 5 15 1 3 | 104 45 | 8816 | 0.012812 | | 1 3 5 1 | 2 8 2 2 | 143 23 | 4499 | 0.008358 | | 1 3 5 1 | 23 9 2 2 | 164 24 | 4718 | 0.008125 | | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.007841 | | 1 3 5 1 | 26 15 2 3 | 167 45 | 8879 | -0.010737 | | 2 3 6 1 | 6 9 1 2 | 174 24 | 4728 | -0.008125 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.008061 | | 3 3 7 1 | 15 13 1 3 | 198 43 | 8514 | -0.007485 | | 5 1 1 3 | 6 10 2 1 | 34 63 | 12310 | -0.014398 | | 5 1 1 3 | 16 10 2 1 | 44 63 | 12320 | 0.011375 | | 5 1 1 3 | 18 21 2 1 | 46 74 | 14500 | -0.012931 | | 5 1 1 3 | 28 21 2 1 | 56 74 | 14510 | 0.015953 | | 5 1 1 3 | 4 22 1 1 | 4 75 | 14656 | 0.009072 | | 5 1 1 3 | 11 22 3 1 | 67 75 | 14719 | -0.006747 | | 7 1 3 3 | 8 10 1 1 | 107 63 | 12383 | -0.012072 | | 1 1 5 3 | 5 21 1 1 | 119 74 | 14573 | -0.017828 | | 2 1 6 3 | 12 10 1 1 | 180 63 | 12456 | -0.008298 | | 3 1 7 3 | 9 21 1 1 | 192 74 | 14646 | -0.007272 | | 5 7 1 5 | 12 10 2 2 | 40 105 | 20632 | 0.014604 | | 5 7 1 5 | 22 10 2 2 | 50 105 | 20642 | -0.014604 | | 5 7 1 5 | 1 12 1 2 | 1 107 | 20989 | 0.007740 | | 5 7 1 5 | 12 12 1 2 | 12 107 | 21000 | 0.007552 | | 5 7 1 5 | 2 13 2 2 | 30 108 | 21216 | 0.007349 | | 5 7 1 5 | 12 13 2 2 | 40 108 | 21226 | -0.007349 | | 7 7 3 5 | 14 10 1 2 | 113 105 | 20705 | 0.014890 | | 1 7 5 5 | 6 11 1 2 | 120 106 | 20910 | 0.007311 | | 1 7 5 5 | 3 11 2 2 | 144 106 | 20934 | -0.009595 | | 5 5 1 7 | 22 7 1 1 | 22 125 | 24574 | 0.014296 | | 5 5 1 7 | 4 7 2 1 | 32 125 | 24584 | -0.010423 | | 5 5 1 7 | 7 8 2 1 | 35 126 | 24785 | 0.010298 | | 5 5 1 7 | 15 8 2 1 | 43 126 | 24793 | -0.009756 | | 5 5 1 7 | 18 8 2 1 | 46 126 | 24796 | 0.009667 | | 5 5 1 7 | 8 9 3 1 | 64 127 | 25012 | 0.007234 | | 5 5 1 7 | 12 10 1 1 | 12 128 | 25158 | -0.008374 | | 5 5 1 7 | 22 10 1 1 | 22 128 | 25168 | 0.007007 | | 5 5 1 7 | 6 18 2 1 | 34 136 | 26764 | 0.007273 | | 5 5 1 7 | 16 18 2 1 | 44 136 | 26774 | -0.011146 | | 5 5 1 7 | 19 19 2 1 | 47 137 | 26975 | 0.009731 | | 5 5 1 7 | 27 19 2 1 | 55 137 | 26983 | -0.010745 | | 5 5 1 7 | 2 19 3 1 | 58 137 | 26986 | 0.010363 | | 5 5 1 7 | 3 20 1 1 | 3 138 | 27129 | 0.012714 | | 5 5 1 7 | 20 20 3 1 | 76 138 | 27202 | -0.007193 | | 5 5 1 7 | 24 21 1 1 | 24 139 | 27348 | -0.007032 | | 5 5 1 7 | 6 21 2 1 | 34 139 | 27358 | 0.008399 | | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.019884 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.031941 | | 1 5 5 7 | 27 7 2 1 | 168 125 | 24720 | -0.012566 | | 1 5 5 7 | 2 8 1 1 | 116 126 | 24866 | 0.019997 | | 1 5 5 7 | 12 8 1 1 | 126 126 | 24876 | -0.014879 | | 1 5 5 7 | 14 19 1 1 | 128 137 | 27056 | 0.014783 | | 1 5 5 7 | 24 19 1 1 | 138 137 | 27066 | -0.019901 | | 2 5 6 7 | 10 7 1 1 | 178 125 | 24730 | 0.010340 | | 2 5 6 7 | 12 18 1 1 | 180 136 | 26910 | -0.010138 | | 3 5 7 7 | 6 8 1 1 | 189 126 | 24939 | 0.010217 | | 3 5 7 7 | 7 18 1 1 | 190 136 | 26920 | 0.012364 | | 2 6 5 7 | 12 10 1 1 | 93 95 | 42725 | -0.007967 | | 7 1 1 1 | 11 19 1 3 | 11 73 | 54031 | 0.013532 | | 7 1 1 1 | 11 19 2 3 | 26 73 | 54046 | 0.016027 | | 7 1 1 1 | 12 19 2 3 | 27 73 | 54047 | 0.006939 | | 5 1 3 1 | 16 19 1 3 | 69 73 | 54089 | 0.013942 | | 5 1 3 1 | 18 19 1 3 | 71 73 | 54091 | 0.009828 | | 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.027462 | | 3 1 5 1 | 2 19 2 3 | 98 73 | 54118 | -0.011336 | | 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.031263 | | 4 1 6 1 | 2 19 1 3 | 113 73 | 54133 | -0.012758 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.012288 | | 1 1 7 1 | 12 18 1 3 | 131 72 | 54005 | -0.010319 | | 1 1 7 1 | 15 18 1 3 | 134 72 | 54008 | 0.008569 | | 7 5 1 5 | 7 12 2 2 | 22 151 | 65430 | 0.018217 | | 7 5 1 5 | 11 12 2 2 | 26 151 | 65434 | 0.009725 | | 7 5 1 5 | 4 13 1 2 | 4 152 | 65558 | -0.020963 | | 7 5 1 5 | 5 13 1 2 | 5 152 | 65559 | -0.010816 | | 7 5 1 5 | 6 13 1 2 | 6 152 | 65560 | 0.010081 | | 7 5 1 5 | 4 26 3 2 | 34 165 | 67486 | -0.009822 | | 8 5 2 5 | 4 12 1 2 | 49 151 | 65457 | 0.015508 | | 8 5 2 5 | 6 12 1 2 | 51 151 | 65459 | 0.014517 | | 5 5 3 5 | 11 12 1 2 | 64 151 | 65472 | 0.012745 | | 5 5 3 5 | 13 12 1 2 | 66 151 | 65474 | 0.013376 | | 5 5 3 5 | 8 26 1 2 | 61 165 | 67513 | 0.022167 | | 5 5 3 5 | 9 26 1 2 | 62 165 | 67514 | 0.010897 | | 5 5 3 5 | 10 26 1 2 | 63 165 | 67515 | -0.010149 | | 5 5 3 5 | 23 26 1 2 | 76 165 | 67528 | 0.026760 | | 5 5 3 5 | 24 26 1 2 | 77 165 | 67529 | 0.013218 | | 5 5 3 5 | 25 26 1 2 | 78 165 | 67530 | -0.011948 | | 3 5 5 5 | 4 20 2 1 | 100 131 | 62588 | -0.008535 | | 3 5 5 5 | 12 12 2 2 | 108 151 | 65516 | 0.009822 | | 3 5 5 5 | 13 25 1 2 | 94 164 | 67400 | -0.018217 | | 3 5 5 5 | 15 25 1 2 | 96 164 | 67402 | -0.007967 | | 3 5 5 5 | 2 25 2 2 | 98 164 | 67404 | -0.009725 | | 4 5 6 5 | 4 20 1 1 | 115 131 | 62603 | -0.009069 | | 1 5 7 5 | 16 12 1 2 | 135 151 | 65543 | -0.027964 | | 1 5 7 5 | 17 12 1 2 | 136 151 | 65544 | -0.013299 | | 1 5 7 5 | 18 12 1 2 | 137 151 | 65545 | 0.012016 | | 1 5 7 5 | 2 25 1 2 | 121 164 | 67427 | -0.013227 | | 1 5 7 5 | 4 25 1 2 | 123 164 | 67429 | -0.013400 | | 1 5 7 5 | 17 25 1 2 | 136 164 | 67442 | -0.015027 | | 1 5 7 5 | 19 25 1 2 | 138 164 | 67444 | -0.014493 | | 8 6 1 5 | 6 13 1 2 | 6 108 | 82976 | 0.007234 | | 7 6 2 5 | 1 12 1 1 | 25 92 | 81395 | -0.009595 | | 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | 0.012062 | | 4 6 5 5 | 4 12 2 1 | 66 92 | 81436 | 0.007740 | | 3 6 6 5 | 14 11 1 1 | 84 91 | 81354 | -0.007311 | | 3 6 6 5 | 15 11 1 2 | 85 106 | 82855 | 0.007750 | | 2 6 7 5 | 6 12 1 1 | 91 92 | 81461 | -0.007552 | | 6 5 3 6 | 11 18 1 1 | 50 128 | 85020 | -0.007846 | | 2 5 7 6 | 11 19 1 1 | 96 129 | 85166 | 0.007193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197225 Printed all double excitations greater than 0.006641 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4142645226 11.2727110887 2 0.5764746232 15.6866724596 3 1.1310990405 30.7787705693 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.853233707752651 @@ 7 2 -197.691023607128187 @@ 7 3 -197.136399189887271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9988 % Double Excitation Contribution (+/-): 0.3176 % / 0.6835 % ||T1||/||T2|| : 9.9440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.977797 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.025230 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.029378 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.032027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8311 % Double Excitation Contribution (+/-): 0.3669 % / 0.8020 % ||T1||/||T2|| : 9.1952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.977489 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.030459 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.034095 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.037486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3033 % Double Excitation Contribution (+/-): 0.2212 % / 0.4755 % ||T1||/||T2|| : 11.9387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 122 | | 0.699633 | | 4 6 | 1 1 | 112 | | -0.699633 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 14 8 3 2 | 70 23 | (-) 4426 | 0.005606 | | 5 3 1 1 | 24 8 3 2 | 80 23 | (-) 4436 | -0.005606 | | 5 3 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.003835 | | 5 3 1 1 | 6 13 3 3 | 62 43 | (-) 8378 | -0.003835 | | 5 3 1 1 | 10 14 1 3 | 10 44 | (-) 8524 | 0.003930 | | 6 3 2 1 | 10 15 1 3 | 94 45 | (-) 8806 | -0.006843 | | 7 3 3 1 | 13 10 1 2 | 112 25 | (-) 4864 | 0.003476 | | 7 3 3 1 | 5 15 1 3 | 104 45 | (-) 8816 | 0.006843 | | 1 3 5 1 | 23 9 2 2 | 164 24 | (-) 4718 | 0.004288 | | 1 3 5 1 | 8 10 1 2 | 122 25 | (-) 4874 | -0.003476 | | 2 3 6 1 | 6 9 1 2 | 174 24 | (-) 4728 | -0.004288 | | 3 3 7 1 | 15 13 1 3 | 198 43 | (-) 8514 | -0.003930 | | 5 1 1 3 | 6 10 2 1 | 34 63 | (-) 12310 | -0.007573 | | 5 1 1 3 | 16 10 2 1 | 44 63 | (-) 12320 | 0.006062 | | 5 1 1 3 | 18 21 2 1 | 46 74 | (+) 14500 | -0.005258 | | 5 1 1 3 | 18 21 2 1 | 46 74 | (-) 14500 | -0.006168 | | 5 1 1 3 | 28 21 2 1 | 56 74 | (-) 14510 | 0.007679 | | 5 1 1 3 | 4 22 1 1 | 4 75 | (-) 14656 | 0.004413 | | 2 1 6 3 | 12 10 1 1 | 180 63 | (-) 12456 | -0.004361 | | 3 1 7 3 | 7 10 1 1 | 190 63 | (-) 12466 | 0.003487 | | 3 1 7 3 | 9 21 1 1 | 192 74 | (-) 14646 | -0.003539 | | 5 7 1 5 | 12 10 2 2 | 40 105 | (-) 20632 | 0.005990 | | 5 7 1 5 | 22 10 2 2 | 50 105 | (-) 20642 | -0.005990 | | 5 7 1 5 | 1 12 1 2 | 1 107 | (-) 20989 | -0.004298 | | 5 7 1 5 | 10 12 1 2 | 10 107 | (+) 20998 | 0.004798 | | 5 7 1 5 | 11 12 1 2 | 11 107 | (-) 20999 | 0.004746 | | 5 7 1 5 | 12 12 1 2 | 12 107 | (-) 21000 | -0.004098 | | 5 7 1 5 | 13 12 1 2 | 13 107 | (+) 21001 | -0.004261 | | 5 7 1 5 | 2 13 2 2 | 30 108 | (-) 21216 | 0.003743 | | 5 7 1 5 | 12 13 2 2 | 40 108 | (-) 21226 | -0.003743 | | 1 7 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | -0.003968 | | 1 7 5 5 | 20 11 1 2 | 134 106 | (-) 20924 | -0.005392 | | 1 7 5 5 | 1 11 2 2 | 142 106 | (+) 20932 | 0.006121 | | 5 5 1 7 | 4 7 2 1 | 32 125 | (+) 24584 | -0.004970 | | 5 5 1 7 | 7 8 2 1 | 35 126 | (-) 24785 | 0.004246 | | 5 5 1 7 | 18 8 2 1 | 46 126 | (+) 24796 | 0.004530 | | 5 5 1 7 | 18 8 2 1 | 46 126 | (-) 24796 | 0.004660 | | 5 5 1 7 | 18 9 3 1 | 74 127 | (-) 25022 | 0.003874 | | 5 5 1 7 | 12 10 1 1 | 12 128 | (-) 25158 | -0.004610 | | 5 5 1 7 | 22 10 1 1 | 22 128 | (+) 25168 | 0.003533 | | 5 5 1 7 | 22 10 1 1 | 22 128 | (-) 25168 | 0.003781 | | 5 5 1 7 | 6 18 2 1 | 34 136 | (-) 26764 | 0.003875 | | 5 5 1 7 | 16 18 2 1 | 44 136 | (-) 26774 | -0.004098 | | 5 5 1 7 | 19 19 2 1 | 47 137 | (-) 26975 | 0.004695 | | 5 5 1 7 | 2 19 3 1 | 58 137 | (-) 26986 | 0.004281 | | 5 5 1 7 | 6 20 1 1 | 6 138 | (-) 27132 | -0.003648 | | 5 5 1 7 | 24 21 1 1 | 24 139 | (-) 27348 | -0.003767 | | 5 5 1 7 | 6 21 2 1 | 34 139 | (-) 27358 | 0.004596 | | 6 5 2 7 | 12 7 1 1 | 96 125 | (+) 24648 | 0.004031 | | 6 5 2 7 | 12 7 1 1 | 96 125 | (-) 24648 | -0.003754 | | 6 5 2 7 | 2 20 1 1 | 86 138 | (-) 27212 | -0.003868 | | 1 5 5 7 | 27 7 2 1 | 168 125 | (-) 24720 | -0.005165 | | 1 5 5 7 | 12 8 1 1 | 126 126 | (+) 24876 | -0.007598 | | 1 5 5 7 | 12 8 1 1 | 126 126 | (-) 24876 | -0.003735 | | 1 5 5 7 | 26 9 1 1 | 140 127 | (+) 25088 | 0.004529 | | 1 5 5 7 | 14 19 1 1 | 128 137 | (-) 27056 | 0.003774 | | 2 5 6 7 | 10 7 1 1 | 178 125 | (+) 24730 | 0.005328 | | 2 5 6 7 | 10 7 1 1 | 178 125 | (-) 24730 | 0.004770 | | 2 5 6 7 | 13 8 1 1 | 181 126 | (-) 24931 | -0.003706 | | 2 5 6 7 | 12 18 1 1 | 180 136 | (-) 26910 | -0.004725 | | 3 5 7 7 | 8 8 1 1 | 191 126 | (+) 24941 | -0.003413 | | 3 5 7 7 | 7 18 1 1 | 190 136 | (+) 26920 | 0.005836 | | 3 5 7 7 | 7 18 1 1 | 190 136 | (-) 26920 | 0.005120 | | 6 3 1 2 | 7 9 3 1 | 37 33 | (+) 33617 | -0.003697 | | 6 3 1 2 | 15 9 3 1 | 45 33 | (+) 33625 | 0.005132 | | 2 3 5 2 | 10 8 1 1 | 91 32 | (+) 33525 | -0.003769 | | 2 3 5 2 | 3 10 2 1 | 99 34 | (+) 33825 | 0.006881 | | 8 7 3 6 | 2 8 1 1 | 75 78 | (-) 40225 | -0.004252 | | 4 7 7 6 | 6 8 1 1 | 144 78 | (+) 40294 | -0.009983 | | 4 7 7 6 | 7 8 1 1 | 145 78 | (+) 40295 | -0.004581 | | 4 7 7 6 | 8 8 1 1 | 146 78 | (+) 40296 | 0.003973 | | 2 6 5 7 | 5 10 2 1 | 101 95 | (+) 42733 | -0.004365 | | 2 6 5 7 | 6 10 2 1 | 102 95 | (+) 42734 | 0.005298 | | 2 6 5 7 | 7 10 2 1 | 103 95 | (+) 42735 | -0.007611 | | 2 6 5 7 | 9 10 2 1 | 105 95 | (+) 42737 | 0.003536 | | 7 1 1 1 | 7 20 3 3 | 37 74 | (+) 54203 | 0.003769 | | 7 1 1 1 | 14 24 3 3 | 44 78 | (+) 54794 | -0.006881 | | 5 1 3 1 | 8 21 1 3 | 61 75 | (+) 54373 | 0.003697 | | 3 1 5 1 | 7 21 1 3 | 88 75 | (+) 54400 | -0.005132 | | 7 5 1 5 | 7 12 2 2 | 22 151 | (+) 65430 | 0.006225 | | 7 5 1 5 | 7 12 2 2 | 22 151 | (-) 65430 | -0.009056 | | 7 5 1 5 | 9 12 2 2 | 24 151 | (-) 65432 | 0.004252 | | 7 5 1 5 | 11 12 2 2 | 26 151 | (+) 65434 | 0.003576 | | 7 5 1 5 | 11 12 2 2 | 26 151 | (-) 65434 | -0.005148 | | 7 5 1 5 | 4 13 1 2 | 4 152 | (+) 65558 | -0.009983 | | 7 5 1 5 | 4 13 1 2 | 4 152 | (-) 65558 | 0.011704 | | 7 5 1 5 | 5 13 1 2 | 5 152 | (+) 65559 | -0.004581 | | 7 5 1 5 | 5 13 1 2 | 5 152 | (-) 65559 | 0.005040 | | 7 5 1 5 | 6 13 1 2 | 6 152 | (+) 65560 | 0.003973 | | 7 5 1 5 | 6 13 1 2 | 6 152 | (-) 65560 | -0.004409 | | 7 5 1 5 | 3 26 3 2 | 33 165 | (-) 67485 | 0.004850 | | 7 5 1 5 | 4 26 3 2 | 34 165 | (-) 67486 | 0.004819 | | 7 5 1 5 | 7 26 3 2 | 37 165 | (-) 67489 | -0.003459 | | 8 5 2 5 | 4 12 1 2 | 49 151 | (-) 65457 | -0.008106 | | 8 5 2 5 | 5 12 1 2 | 50 151 | (+) 65458 | 0.005867 | | 8 5 2 5 | 6 12 1 2 | 51 151 | (-) 65459 | -0.007656 | | 8 5 2 5 | 7 28 1 2 | 52 167 | (+) 67796 | 0.003576 | | 5 5 3 5 | 11 12 1 2 | 64 151 | (+) 65472 | 0.004595 | | 5 5 3 5 | 11 12 1 2 | 64 151 | (-) 65472 | -0.007426 | | 5 5 3 5 | 13 12 1 2 | 66 151 | (-) 65474 | -0.007170 | | 5 5 3 5 | 8 26 1 2 | 61 165 | (-) 67513 | -0.011540 | | 5 5 3 5 | 9 26 1 2 | 62 165 | (-) 67514 | -0.005019 | | 5 5 3 5 | 10 26 1 2 | 63 165 | (-) 67515 | 0.004378 | | 5 5 3 5 | 23 26 1 2 | 76 165 | (-) 67528 | -0.014699 | | 5 5 3 5 | 24 26 1 2 | 77 165 | (-) 67529 | -0.005561 | | 5 5 3 5 | 25 26 1 2 | 78 165 | (-) 67530 | 0.003725 | | 3 5 5 5 | 11 12 2 2 | 107 151 | (-) 65515 | -0.004850 | | 3 5 5 5 | 12 12 2 2 | 108 151 | (-) 65516 | -0.004819 | | 3 5 5 5 | 15 12 2 2 | 111 151 | (-) 65519 | 0.003459 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.003901 | | 3 5 5 5 | 13 25 1 2 | 94 164 | (+) 67400 | -0.006225 | | 3 5 5 5 | 13 25 1 2 | 94 164 | (-) 67400 | 0.009056 | | 3 5 5 5 | 2 25 2 2 | 98 164 | (-) 67404 | 0.005148 | | 1 5 7 5 | 16 12 1 2 | 135 151 | (-) 65543 | 0.014535 | | 1 5 7 5 | 17 12 1 2 | 136 151 | (-) 65544 | 0.005540 | | 1 5 7 5 | 18 12 1 2 | 137 151 | (-) 65545 | -0.003695 | | 1 5 7 5 | 2 25 1 2 | 121 164 | (-) 67427 | 0.006934 | | 1 5 7 5 | 4 25 1 2 | 123 164 | (-) 67429 | 0.007093 | | 1 5 7 5 | 17 25 1 2 | 136 164 | (-) 67442 | 0.008598 | | 1 5 7 5 | 19 25 1 2 | 138 164 | (-) 67444 | 0.007733 | | 6 1 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.005258 | | 8 6 1 5 | 5 11 1 2 | 5 106 | (+) 82775 | -0.004530 | | 7 6 2 5 | 7 13 1 2 | 31 108 | (-) 83001 | -0.003874 | | 4 6 5 5 | 2 12 2 1 | 64 92 | (+) 81434 | -0.004798 | | 4 6 5 5 | 3 12 2 1 | 65 92 | (-) 81435 | -0.004746 | | 4 6 5 5 | 4 12 2 1 | 66 92 | (-) 81436 | -0.004298 | | 4 6 5 5 | 5 12 2 1 | 67 92 | (+) 81437 | 0.004261 | | 3 6 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | 0.003968 | | 2 6 7 5 | 13 11 1 1 | 98 91 | (+) 81368 | -0.006121 | | 2 6 7 5 | 15 11 1 1 | 100 91 | (+) 81370 | -0.006105 | | 2 6 7 5 | 15 11 1 1 | 100 91 | (-) 81370 | 0.005392 | | 2 6 7 5 | 6 12 1 1 | 91 92 | (-) 81461 | 0.004098 | | 2 6 7 5 | 12 13 1 2 | 97 108 | (+) 83067 | 0.004529 | | 8 5 1 6 | 6 16 3 1 | 22 126 | (-) 84792 | 0.004054 | | 8 5 1 6 | 5 20 3 1 | 21 130 | (-) 85191 | -0.003868 | | 4 5 5 6 | 4 15 1 1 | 58 125 | (+) 84728 | 0.003990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.003339 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4711665428 12.8210938244 2 0.4757545024 12.9459385555 3 1.4752484542 40.1435524914 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.796331687492511 @@ 8 2 -197.791743727902031 @@ 8 3 -196.792249776177187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8982 % Double Excitation Contribution : 3.1018 % ||T1||/||T2|| : 5.5892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.694490 | | 3 6 | 1 1 | 71 | | 0.694487 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.051428 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.047541 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.047541 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.051428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9800 % Double Excitation Contribution : 3.0200 % ||T1||/||T2|| : 5.6668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.694688 | | 3 6 | 1 1 | 71 | | 0.694695 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.051473 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.045465 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.045464 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.051472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5082 % Double Excitation Contribution : 5.4918 % ||T1||/||T2|| : 4.1484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.684740 | | 7 2 | 1 1 | 25 | | 0.684744 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 13 1 2 1 | 41 86 | 16871 | -0.048206 | | 2 6 6 7 | 2 8 1 1 | 170 93 | 18386 | -0.048204 | | 8 1 1 1 | 3 23 2 2 | 11 50 | 67343 | 0.053666 | | 6 1 3 1 | 12 25 1 3 | 51 79 | 70283 | 0.053666 | | 4 1 5 1 | 4 25 2 3 | 66 79 | 70298 | 0.058452 | | 2 1 7 1 | 11 22 1 2 | 96 49 | 67328 | 0.058452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194431 Printed all double excitations greater than 0.046869 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4621305481 12.5752118991 2 0.4771455031 12.9837896082 3 1.4672376818 39.9255682877 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.805367682258748 @@ 8 2 -197.790352727267845 @@ 8 3 -196.800260548509129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9710 % Double Excitation Contribution (+/-): 0.3146 % / 0.7144 % ||T1||/||T2|| : 9.8072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.701153 | | 3 6 | 1 1 | 71 | | 0.701153 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.024588 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.022629 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.022629 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.024588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9076 % Double Excitation Contribution (+/-): 0.3326 % / 0.7598 % ||T1||/||T2|| : 9.5153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.701607 | | 3 6 | 1 1 | 71 | | 0.701607 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.024958 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.024048 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.024048 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.024958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2056 % Double Excitation Contribution (+/-): 0.5064 % / 1.2881 % ||T1||/||T2|| : 7.3978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.696596 | | 7 2 | 1 1 | 25 | | 0.696596 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 8 1 2 | 101 16 | (-) 3071 | -0.008540 | | 7 4 3 1 | 4 1 1 3 | 103 17 | (-) 3271 | -0.006144 | | 1 4 5 1 | 2 8 1 2 | 116 16 | (-) 3086 | -0.008540 | | 1 4 5 1 | 4 1 1 3 | 118 17 | (-) 3286 | -0.006144 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.008429 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.007918 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.008429 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.007918 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.006320 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | -0.006320 | | 1 3 5 2 | 15 6 1 1 | 129 30 | (+) 5871 | 0.009278 | | 1 3 5 2 | 15 6 1 1 | 129 30 | (-) 5871 | 0.007299 | | 1 3 5 2 | 3 6 2 1 | 144 30 | (+) 5886 | 0.009278 | | 1 3 5 2 | 3 6 2 1 | 144 30 | (-) 5886 | 0.007299 | | 1 3 5 2 | 17 7 1 1 | 131 31 | (+) 6071 | 0.011138 | | 1 3 5 2 | 17 7 1 1 | 131 31 | (-) 6071 | 0.011243 | | 1 3 5 2 | 5 7 2 1 | 146 31 | (+) 6086 | 0.011138 | | 1 3 5 2 | 5 7 2 1 | 146 31 | (-) 6086 | 0.011243 | | 5 2 1 3 | 1 5 3 1 | 57 44 | (-) 8571 | 0.007121 | | 5 2 1 3 | 16 5 3 1 | 72 44 | (-) 8586 | 0.005699 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.014070 | | 5 2 1 3 | 27 12 1 1 | 27 51 | (+) 9927 | 0.007466 | | 5 2 1 3 | 15 12 3 1 | 71 51 | (-) 9971 | 0.010709 | | 6 2 2 3 | 2 12 1 1 | 86 51 | (-) 9986 | 0.014007 | | 1 2 5 3 | 14 4 2 1 | 155 43 | (+) 8471 | -0.010716 | | 1 2 5 3 | 14 4 2 1 | 155 43 | (-) 8471 | 0.014007 | | 2 2 6 3 | 2 4 1 1 | 170 43 | (-) 8486 | 0.010709 | | 2 2 6 3 | 3 12 1 1 | 171 51 | (-) 10071 | 0.005699 | | 3 2 7 3 | 3 12 1 1 | 186 51 | (-) 10086 | 0.007121 | | 7 7 3 6 | 14 2 1 1 | 113 72 | (+) 14171 | -0.012209 | | 7 7 3 6 | 14 2 1 1 | 113 72 | (-) 14171 | -0.015362 | | 1 7 5 6 | 14 2 1 1 | 128 72 | (+) 14186 | -0.012209 | | 1 7 5 6 | 14 2 1 1 | 128 72 | (-) 14186 | -0.015362 | | 1 7 5 6 | 3 4 1 1 | 117 74 | (-) 14571 | -0.006141 | | 1 7 5 6 | 18 4 1 1 | 132 74 | (-) 14586 | -0.006141 | | 5 6 1 7 | 13 1 2 1 | 41 86 | (-) 16871 | -0.024235 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.019581 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (-) 16886 | -0.019131 | | 5 6 1 7 | 15 2 2 1 | 43 87 | (-) 17071 | -0.012854 | | 5 6 1 7 | 2 2 3 1 | 58 87 | (+) 17086 | -0.009539 | | 5 6 1 7 | 2 2 3 1 | 58 87 | (-) 17086 | -0.010923 | | 5 6 1 7 | 17 3 2 1 | 45 88 | (-) 17271 | 0.006324 | | 5 6 1 7 | 1 9 3 1 | 57 94 | (-) 18471 | 0.010513 | | 5 6 1 7 | 16 9 3 1 | 72 94 | (-) 18486 | 0.012151 | | 1 6 5 7 | 27 1 1 1 | 141 86 | (-) 16971 | 0.012151 | | 1 6 5 7 | 15 1 2 1 | 156 86 | (+) 16986 | 0.010433 | | 1 6 5 7 | 15 1 2 1 | 156 86 | (-) 16986 | 0.010513 | | 1 6 5 7 | 14 8 2 1 | 155 93 | (-) 18371 | -0.019131 | | 1 6 5 7 | 16 9 2 1 | 157 94 | (-) 18571 | -0.010923 | | 2 6 6 7 | 2 8 1 1 | 170 93 | (-) 18386 | -0.024235 | | 2 6 6 7 | 4 9 1 1 | 172 94 | (-) 18586 | -0.012854 | | 2 6 6 7 | 6 10 1 1 | 174 95 | (-) 18786 | 0.006324 | | 1 3 6 1 | 10 1 1 2 | 121 16 | (-) 22111 | 0.005562 | | 2 4 5 2 | 15 1 1 1 | 96 46 | (+) 26466 | 0.008007 | | 2 4 5 2 | 15 3 1 1 | 96 48 | (+) 26758 | 0.005366 | | 4 2 6 1 | 2 1 1 2 | 113 16 | (-) 43419 | 0.005562 | | 3 1 5 2 | 15 9 1 1 | 96 54 | (+) 48950 | 0.008007 | | 3 1 5 2 | 15 11 1 1 | 96 56 | (+) 49242 | 0.005366 | | 8 1 1 1 | 2 22 2 2 | 10 49 | (-) 67242 | 0.014636 | | 8 1 1 1 | 3 22 2 2 | 11 49 | (-) 67243 | 0.006203 | | 8 1 1 1 | 4 22 2 2 | 12 49 | (-) 67244 | 0.006597 | | 8 1 1 1 | 3 23 2 2 | 11 50 | (-) 67343 | -0.023819 | | 8 1 1 1 | 4 23 2 2 | 12 50 | (+) 67344 | 0.012067 | | 8 1 1 1 | 4 23 2 2 | 12 50 | (-) 67344 | -0.009895 | | 8 1 1 1 | 7 25 3 3 | 23 79 | (-) 70255 | 0.010400 | | 7 1 2 1 | 1 22 1 2 | 25 49 | (-) 67257 | 0.013331 | | 7 1 2 1 | 3 22 1 2 | 27 49 | (-) 67259 | 0.006457 | | 7 1 2 1 | 14 24 1 3 | 38 78 | (+) 70170 | -0.010524 | | 7 1 2 1 | 14 24 1 3 | 38 78 | (-) 70170 | 0.011903 | | 7 1 2 1 | 15 24 1 3 | 39 78 | (+) 70171 | 0.006069 | | 7 1 2 1 | 15 24 1 3 | 39 78 | (-) 70171 | -0.008035 | | 7 1 2 1 | 1 25 1 3 | 25 79 | (-) 70257 | 0.008063 | | 6 1 3 1 | 3 24 1 3 | 42 78 | (+) 70174 | -0.007048 | | 6 1 3 1 | 3 24 1 3 | 42 78 | (-) 70174 | 0.007487 | | 6 1 3 1 | 12 25 1 3 | 51 79 | (-) 70283 | -0.023819 | | 6 1 3 1 | 13 25 1 3 | 52 79 | (+) 70284 | 0.012067 | | 6 1 3 1 | 13 25 1 3 | 52 79 | (-) 70284 | -0.009895 | | 4 1 5 1 | 6 22 2 2 | 68 49 | (-) 67300 | 0.010400 | | 4 1 5 1 | 8 22 2 2 | 70 49 | (-) 67302 | 0.008063 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | -0.014070 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (-) 70197 | 0.013331 | | 4 1 5 1 | 5 24 2 3 | 67 78 | (+) 70199 | -0.007466 | | 4 1 5 1 | 5 24 2 3 | 67 78 | (-) 70199 | 0.006457 | | 4 1 5 1 | 4 25 2 3 | 66 79 | (+) 70298 | 0.010716 | | 4 1 5 1 | 4 25 2 3 | 66 79 | (-) 70298 | -0.026249 | | 4 1 5 1 | 5 25 2 3 | 67 79 | (-) 70299 | -0.011237 | | 3 1 6 1 | 13 21 1 2 | 83 48 | (+) 67215 | -0.010524 | | 3 1 6 1 | 13 21 1 2 | 83 48 | (-) 67215 | 0.011903 | | 3 1 6 1 | 14 21 1 2 | 84 48 | (+) 67216 | 0.006069 | | 3 1 6 1 | 14 21 1 2 | 84 48 | (-) 67216 | -0.008035 | | 3 1 6 1 | 10 24 1 3 | 80 78 | (-) 70212 | 0.014636 | | 3 1 6 1 | 11 24 1 3 | 81 78 | (-) 70213 | 0.006203 | | 3 1 6 1 | 12 24 1 3 | 82 78 | (-) 70214 | 0.006597 | | 2 1 7 1 | 2 21 1 2 | 87 48 | (+) 67219 | -0.007048 | | 2 1 7 1 | 2 21 1 2 | 87 48 | (-) 67219 | 0.007487 | | 2 1 7 1 | 11 22 1 2 | 96 49 | (-) 67328 | -0.026249 | | 2 1 7 1 | 12 22 1 2 | 97 49 | (-) 67329 | -0.011237 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.005817 | | 4 5 5 5 | 8 3 2 2 | 70 142 | (+) 76602 | -0.010433 | | 4 5 5 5 | 5 5 2 2 | 67 144 | (+) 76799 | 0.009539 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.019581 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.005792 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.005792 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.005817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.005358 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -198.2674982303424258 Iter. 1: Coupled cluster CCSD energy : -198.2641939924487815 Iter. 2: Coupled cluster CCSD energy : -198.2684535877216376 Iter. 3: Coupled cluster CCSD energy : -198.2690520318637653 Iter. 4: Coupled cluster CCSD energy : -198.2690057009060922 Iter. 5: Coupled cluster CCSD energy : -198.2690165031574736 Iter. 6: Coupled cluster CCSD energy : -198.2690162526184565 Iter. 7: Coupled cluster CCSD energy : -198.2690159365963325 Iter. 8: Coupled cluster CCSD energy : -198.2690158772328743 Iter. 9: Coupled cluster CCSD energy : -198.2690158614521181 Iter. 10: Coupled cluster CCSD energy : -198.2690158591194631 CCSD energy converged to within 0.10D-07 is -198.269015859119 Final 2-norm of the CC vector function: 1.71319996D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.6589729126 Total RSTAR energy: -198.2674982303 Total CCSD energy: -198.2690158591 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7074557044 19.2508489840 2 0.7965025900 21.6739380015 3 1.1098725159 30.2011674553 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.561560154718279 @@ 1 2 -197.472513269090570 @@ 1 3 -197.159143343181711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4659 % Double Excitation Contribution : 2.5341 % ||T1||/||T2|| : 6.2018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.695801 | | 7 7 | 1 1 | 183 | | -0.695801 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053687 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197450 Printed all double excitations greater than 0.031837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9904 % Double Excitation Contribution : 3.0096 % ||T1||/||T2|| : 5.6769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.684257 | | 7 7 | 1 1 | 183 | | 0.684257 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.052409 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.078398 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.052409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5713 % Double Excitation Contribution : 4.4287 % ||T1||/||T2|| : 4.6455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.944646 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.055341 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.055341 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.062170 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.062170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042089 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6704841156 18.2448008762 2 0.6919484877 18.8288761527 3 1.0422717422 28.3616568276 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.598531743522187 @@ 1 2 -197.577067371403615 @@ 1 3 -197.226744116939528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2550 % Double Excitation Contribution (+/-): 0.3578 % / 0.3871 % ||T1||/||T2|| : 11.5426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.694464 | | 7 7 | 1 1 | 183 | | 0.694464 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.035305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1374 % Double Excitation Contribution (+/-): 0.2092 % / 0.6534 % ||T1||/||T2|| : 10.7207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.700128 | | 7 7 | 1 1 | 183 | | 0.700128 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.042130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9320 % Double Excitation Contribution (+/-): 0.3037 % / 0.7643 % ||T1||/||T2|| : 9.6247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.943492 | | 5 5 | 1 2 | 140 | | 0.237603 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.027383 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.027383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020669 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4399334233 11.9711974093 2 1.0186949990 27.7201010114 3 1.1188435980 30.4452830166 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.829082435778332 @@ 2 2 -197.250320860087839 @@ 2 3 -197.150172261098561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6985 % Double Excitation Contribution : 3.3015 % ||T1||/||T2|| : 5.4120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.978927 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.042613 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.083028 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.064536 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.037689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5905 % Double Excitation Contribution : 3.4095 % ||T1||/||T2|| : 5.3226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.953889 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | 0.054154 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | 0.078071 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.040354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196561 Printed all double excitations greater than 0.036930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9605 % Double Excitation Contribution : 4.0395 % ||T1||/||T2|| : 4.8740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.967367 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.057985 | | 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.053524 | | 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | -0.057091 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.052185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195919 Printed all double excitations greater than 0.040197 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4263390859 11.6012766710 2 0.9915121919 26.9804192013 3 1.1083066342 30.1585576456 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.842676773189140 @@ 2 2 -197.277503667268491 @@ 2 3 -197.160709224922073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9674 % Double Excitation Contribution (+/-): 0.2869 % / 0.7457 % ||T1||/||T2|| : 9.7899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.986976 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.037162 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.026544 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.032914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0777 % Double Excitation Contribution (+/-): 0.2454 % / 0.6769 % ||T1||/||T2|| : 10.3644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.933778 | | 5 6 | 3 1 | 113 | | -0.226782 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | -0.026856 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | -0.028609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7603 % Double Excitation Contribution (+/-): 0.2960 % / 0.9437 % ||T1||/||T2|| : 8.9257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.957129 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.029459 | | 6 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.026968 | | 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | 0.025577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022268 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4399334233 11.9711974093 2 1.0186949990 27.7201010114 3 1.1188435980 30.4452830166 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.829082435778361 @@ 3 2 -197.250320860087839 @@ 3 3 -197.150172261098561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6985 % Double Excitation Contribution : 3.3015 % ||T1||/||T2|| : 5.4120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.978927 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.042613 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.064536 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.083028 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.037689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5905 % Double Excitation Contribution : 3.4095 % ||T1||/||T2|| : 5.3226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.953889 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | 0.054154 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | 0.078071 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.040354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196561 Printed all double excitations greater than 0.036930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9605 % Double Excitation Contribution : 4.0395 % ||T1||/||T2|| : 4.8740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.967367 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.053524 | | 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.057985 | | 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | -0.057091 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.052185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195919 Printed all double excitations greater than 0.040197 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4263390859 11.6012766710 2 0.9915121919 26.9804192013 3 1.1083066342 30.1585576456 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.842676773189112 @@ 3 2 -197.277503667268491 @@ 3 3 -197.160709224922073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9674 % Double Excitation Contribution (+/-): 0.2869 % / 0.7457 % ||T1||/||T2|| : 9.7899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.986976 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.032914 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.037162 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.026544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0777 % Double Excitation Contribution (+/-): 0.2454 % / 0.6769 % ||T1||/||T2|| : 10.3644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.933778 | | 5 7 | 3 1 | 121 | | -0.226782 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | -0.026856 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | -0.028609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7603 % Double Excitation Contribution (+/-): 0.2960 % / 0.9437 % ||T1||/||T2|| : 8.9257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.957129 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.026968 | | 7 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.029459 | | 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | 0.025577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022268 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7067329039 19.2311805815 2 0.7074564880 19.2508703055 3 1.2171246353 33.1196460816 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.562282955230643 @@ 4 2 -197.561559371167249 @@ 4 3 -197.051891223854938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1120 % Double Excitation Contribution : 2.8880 % ||T1||/||T2|| : 5.7988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.694097 | | 7 6 | 1 1 | 71 | | -0.694097 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.048194 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.048194 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.048194 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.048194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8177 % Double Excitation Contribution : 3.1823 % ||T1||/||T2|| : 5.5158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.693482 | | 7 6 | 1 1 | 71 | | 0.693482 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.056780 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.050241 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.050241 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.056780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196792 Printed all double excitations greater than 0.035678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9401 % Double Excitation Contribution : 87.0599 % ||T1||/||T2|| : 0.3855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.253434 | | 3 2 | 1 1 | 25 | | -0.253434 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.759459 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.293118 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.293118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.071945 Printed all double excitations greater than 0.186612 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6919509861 18.8289441361 2 0.7066075641 19.2277699115 3 1.2384556747 33.7000931912 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.577064873062085 @@ 4 2 -197.562408295051171 @@ 4 3 -197.030560184421290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1375 % Double Excitation Contribution (+/-): 0.2091 % / 0.6534 % ||T1||/||T2|| : 10.7210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.700127 | | 7 6 | 1 1 | 71 | | 0.700127 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.022956 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.019180 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.019180 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.022956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0442 % Double Excitation Contribution (+/-): 0.2150 % / 0.7409 % ||T1||/||T2|| : 10.1794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.701024 | | 7 6 | 1 1 | 71 | | 0.701024 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.027270 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.020040 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.020040 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.027270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2578 % Double Excitation Contribution (+/-): 0.3479 % / 2.3943 % ||T1||/||T2|| : 5.9555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.692927 | | 3 2 | 1 1 | 25 | | 0.692927 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.074103 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.074103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033119 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4764931499 12.9660381764 2 0.4992707403 13.5858479389 3 1.0660209000 29.0079042860 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.792522709181185 @@ 5 2 -197.769745118828382 @@ 5 3 -197.202994959108452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9804 % Double Excitation Contribution : 3.0196 % ||T1||/||T2|| : 5.6672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.694582 | | 3 7 | 1 1 | 184 | | -0.694582 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.035987 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.038013 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.058942 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.038013 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.035987 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.058942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7860 % Double Excitation Contribution : 3.2140 % ||T1||/||T2|| : 5.4876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.694383 | | 3 7 | 1 1 | 184 | | 0.694383 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.042397 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.037631 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.058134 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.037631 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.042397 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.058134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8579 % Double Excitation Contribution : 4.1421 % ||T1||/||T2|| : 4.8106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.957873 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.042472 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.061757 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.061757 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.054894 | | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | -0.043728 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.043728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195814 Printed all double excitations greater than 0.040704 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4477382910 12.1835786626 2 0.4672188978 12.7136729369 3 1.0390777866 28.2747448739 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.821277568095155 @@ 5 2 -197.801796961366875 @@ 5 3 -197.229938072567847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1526 % Double Excitation Contribution (+/-): 0.2615 % / 0.5858 % ||T1||/||T2|| : 10.8173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.698897 | | 3 7 | 1 1 | 184 | | 0.698897 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.023291 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0820 % Double Excitation Contribution (+/-): 0.2332 % / 0.6848 % ||T1||/||T2|| : 10.3888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.701301 | | 3 7 | 1 1 | 184 | | 0.701301 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.022261 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.023444 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.022261 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8167 % Double Excitation Contribution (+/-): 0.3438 % / 0.8395 % ||T1||/||T2|| : 9.1384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | 0.242138 | | 5 1 | 1 3 | 57 | | 0.945596 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.024680 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.030572 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.024680 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.030572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021756 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4344574677 11.8221890767 2 0.5864751161 15.9587997150 3 1.1753439483 31.9827357548 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.834558391410383 @@ 6 2 -197.682540742976187 @@ 6 3 -197.093671910865368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9642 % Double Excitation Contribution : 3.0358 % ||T1||/||T2|| : 5.6516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.962922 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.039595 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.053547 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.072003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.034847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7775 % Double Excitation Contribution : 3.2225 % ||T1||/||T2|| : 5.4801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.961019 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.076628 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.036687 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.059691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196751 Printed all double excitations greater than 0.035903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5845 % Double Excitation Contribution : 3.4155 % ||T1||/||T2|| : 5.3177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 114 | | -0.660627 | | 4 7 | 1 1 | 139 | | -0.660627 | | 5 2 | 1 1 | 46 | | -0.250546 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.066841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036962 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4186991609 11.3933837351 2 0.5831212940 15.8675375728 3 1.1289538037 30.7203957069 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.850316698237492 @@ 6 2 -197.685894565093236 @@ 6 3 -197.140062055450045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0862 % Double Excitation Contribution (+/-): 0.2474 % / 0.6664 % ||T1||/||T2|| : 10.4132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.976967 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.021446 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.027685 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.032359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9831 % Double Excitation Contribution (+/-): 0.2700 % / 0.7469 % ||T1||/||T2|| : 9.8658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.976629 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.035769 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.024802 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.030624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2310 % Double Excitation Contribution (+/-): 0.2008 % / 0.5682 % ||T1||/||T2|| : 11.3594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 114 | | -0.699280 | | 4 7 | 1 1 | 139 | | -0.699280 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 16 8 3 2 | 72 23 | (-) 4428 | 0.005557 | | 5 2 1 1 | 26 13 2 3 | 54 43 | (-) 8370 | 0.003514 | | 5 2 1 1 | 23 13 3 3 | 79 43 | (-) 8395 | 0.003514 | | 5 2 1 1 | 2 14 1 3 | 2 44 | (-) 8516 | -0.003775 | | 5 2 1 1 | 27 14 1 3 | 27 44 | (-) 8541 | -0.003775 | | 6 2 2 1 | 13 8 1 2 | 97 23 | (-) 4453 | 0.005557 | | 6 2 2 1 | 12 15 1 3 | 96 45 | (-) 8808 | -0.006566 | | 1 2 5 1 | 25 9 2 2 | 166 24 | (-) 4720 | 0.004299 | | 1 2 5 1 | 7 15 1 3 | 121 45 | (-) 8833 | -0.006566 | | 3 2 7 1 | 8 9 1 2 | 191 24 | (-) 4745 | 0.004299 | | 5 1 1 2 | 8 18 2 1 | 36 63 | (-) 12312 | -0.006738 | | 5 1 1 2 | 5 18 3 1 | 61 63 | (-) 12337 | -0.005156 | | 2 1 6 2 | 14 18 1 1 | 182 63 | (-) 12458 | -0.004414 | | 5 4 1 3 | 20 2 2 1 | 48 74 | (+) 14502 | -0.004235 | | 5 4 1 3 | 20 2 2 1 | 48 74 | (-) 14502 | -0.005040 | | 5 4 1 3 | 17 2 3 1 | 73 74 | (-) 14527 | -0.006623 | | 5 4 1 3 | 21 3 1 1 | 21 75 | (-) 14673 | -0.004343 | | 5 6 1 5 | 14 10 2 2 | 42 105 | (-) 20634 | 0.005356 | | 5 6 1 5 | 11 10 3 2 | 67 105 | (-) 20659 | 0.005356 | | 5 6 1 5 | 2 12 1 2 | 2 107 | (+) 20990 | -0.004721 | | 5 6 1 5 | 3 12 1 2 | 3 107 | (-) 20991 | -0.005867 | | 5 6 1 5 | 4 12 1 2 | 4 107 | (-) 20992 | -0.004162 | | 5 6 1 5 | 5 12 1 2 | 5 107 | (+) 20993 | 0.004161 | | 5 6 1 5 | 1 12 2 2 | 29 107 | (-) 21017 | 0.004526 | | 5 6 1 5 | 4 13 2 2 | 32 108 | (-) 21218 | 0.003541 | | 5 6 1 5 | 1 13 3 2 | 57 108 | (-) 21243 | 0.003541 | | 1 6 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | 0.004054 | | 1 6 5 5 | 20 11 1 2 | 134 106 | (+) 20924 | -0.005573 | | 1 6 5 5 | 20 11 2 2 | 161 106 | (-) 20951 | 0.005440 | | 5 5 1 6 | 24 15 1 1 | 24 125 | (-) 24576 | 0.003975 | | 5 5 1 6 | 10 16 2 1 | 38 126 | (-) 24788 | -0.004398 | | 5 5 1 6 | 7 16 3 1 | 63 126 | (+) 24813 | 0.004750 | | 5 5 1 6 | 7 16 3 1 | 63 126 | (-) 24813 | 0.004855 | | 5 5 1 6 | 10 17 3 1 | 66 127 | (-) 25014 | 0.003973 | | 5 5 1 6 | 14 18 1 1 | 14 128 | (-) 25160 | -0.004648 | | 5 5 1 6 | 11 18 2 1 | 39 128 | (-) 25185 | -0.003571 | | 5 5 1 6 | 8 26 2 1 | 36 136 | (+) 26766 | 0.004858 | | 5 5 1 6 | 9 27 1 1 | 9 137 | (-) 26937 | -0.004698 | | 5 5 1 6 | 22 27 2 1 | 50 137 | (-) 26978 | -0.004745 | | 5 5 1 6 | 19 27 3 1 | 75 137 | (-) 27003 | 0.004288 | | 5 5 1 6 | 23 28 1 1 | 23 138 | (-) 27149 | -0.003508 | | 5 5 1 6 | 22 28 3 1 | 78 138 | (-) 27204 | -0.004035 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.005661 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.008974 | | 7 5 3 6 | 1 26 1 1 | 100 136 | (-) 26830 | -0.005821 | | 1 5 5 6 | 16 17 2 1 | 157 127 | (+) 25105 | -0.004355 | | 1 5 5 6 | 16 27 1 1 | 130 137 | (+) 27058 | 0.007268 | | 2 5 6 6 | 2 15 1 1 | 170 125 | (+) 24722 | -0.005603 | | 2 5 6 6 | 2 15 1 1 | 170 125 | (-) 24722 | -0.004566 | | 2 5 6 6 | 14 26 1 1 | 182 136 | (+) 26912 | -0.005038 | | 2 5 6 6 | 14 26 1 1 | 182 136 | (-) 26912 | -0.004383 | | 3 5 7 6 | 12 15 1 1 | 195 125 | (-) 24747 | -0.004251 | | 5 8 1 7 | 26 1 1 1 | 26 139 | (-) 27350 | -0.003601 | | 5 8 1 7 | 23 1 2 1 | 51 139 | (-) 27375 | -0.004678 | | 8 1 3 1 | 1 13 1 3 | 74 67 | (+) 38618 | 0.006329 | | 1 1 6 1 | 7 10 1 3 | 118 64 | (+) 38224 | 0.004963 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.004939 | | 6 5 1 5 | 5 15 1 2 | 5 154 | (-) 51251 | -0.010024 | | 6 5 1 5 | 7 15 1 2 | 7 154 | (-) 51253 | -0.008670 | | 6 5 1 5 | 5 15 2 2 | 20 154 | (-) 51266 | -0.007253 | | 6 5 1 5 | 7 15 2 2 | 22 154 | (-) 51268 | -0.007385 | | 5 5 2 5 | 18 15 1 2 | 63 154 | (-) 51309 | -0.005580 | | 5 5 2 5 | 19 15 1 2 | 64 154 | (-) 51310 | -0.005718 | | 5 5 2 5 | 22 15 1 2 | 67 154 | (-) 51313 | 0.003770 | | 2 5 5 5 | 10 15 1 2 | 91 154 | (-) 51337 | 0.016918 | | 2 5 5 5 | 11 15 1 2 | 92 154 | (-) 51338 | 0.006057 | | 2 5 5 5 | 12 15 1 2 | 93 154 | (-) 51339 | -0.004064 | | 2 5 5 5 | 10 15 2 2 | 106 154 | (+) 51352 | -0.008686 | | 2 5 5 5 | 10 15 2 2 | 106 154 | (-) 51352 | 0.011682 | | 2 5 5 5 | 11 15 2 2 | 107 154 | (+) 51353 | -0.003638 | | 2 5 5 5 | 11 15 2 2 | 107 154 | (-) 51353 | 0.004751 | | 2 5 5 5 | 12 15 2 2 | 108 154 | (+) 51354 | 0.003821 | | 2 5 5 5 | 12 15 2 2 | 108 154 | (-) 51354 | -0.004603 | | 1 5 6 5 | 13 14 1 2 | 124 153 | (+) 51224 | 0.005362 | | 1 5 6 5 | 13 14 1 2 | 124 153 | (-) 51224 | -0.010203 | | 1 5 6 5 | 17 14 1 2 | 128 153 | (-) 51228 | -0.005240 | | 6 7 1 7 | 9 6 2 1 | 24 188 | (-) 56234 | -0.005580 | | 6 7 1 7 | 10 6 2 1 | 25 188 | (-) 56235 | -0.005718 | | 6 7 1 7 | 13 6 2 1 | 28 188 | (-) 56238 | 0.003770 | | 5 7 2 7 | 7 6 1 1 | 52 188 | (-) 56262 | 0.011837 | | 5 7 2 7 | 8 6 1 1 | 53 188 | (-) 56263 | 0.004806 | | 5 7 2 7 | 9 6 1 1 | 54 188 | (-) 56264 | -0.004647 | | 5 7 2 7 | 22 6 1 1 | 67 188 | (-) 56277 | 0.016762 | | 5 7 2 7 | 23 6 1 1 | 68 188 | (-) 56278 | 0.006002 | | 5 7 2 7 | 24 6 1 1 | 69 188 | (-) 56279 | -0.004020 | | 2 7 5 7 | 4 5 1 1 | 85 187 | (+) 56149 | 0.005362 | | 2 7 5 7 | 4 5 1 1 | 85 187 | (-) 56149 | -0.010203 | | 2 7 5 7 | 6 5 1 1 | 87 187 | (-) 56151 | -0.004841 | | 2 7 5 7 | 8 5 1 1 | 89 187 | (-) 56153 | -0.005240 | | 1 7 6 7 | 1 5 1 1 | 112 187 | (-) 56176 | -0.007842 | | 1 7 6 7 | 3 5 1 1 | 114 187 | (-) 56178 | -0.007518 | | 1 7 6 7 | 16 5 1 1 | 127 187 | (-) 56191 | -0.009434 | | 1 7 6 7 | 17 5 1 1 | 128 187 | (+) 56192 | 0.005601 | | 1 7 6 7 | 18 5 1 1 | 129 187 | (-) 56193 | -0.008536 | | 4 3 6 2 | 4 14 1 1 | 115 38 | (+) 63187 | 0.004963 | | 7 2 1 3 | 8 1 2 1 | 23 40 | (+) 63387 | 0.006329 | | 7 7 1 6 | 14 7 3 1 | 44 77 | (+) 68810 | -0.004343 | | 7 7 1 6 | 15 7 3 1 | 45 77 | (+) 68811 | 0.005040 | | 8 7 2 6 | 1 7 1 1 | 46 77 | (+) 68812 | -0.007352 | | 3 7 5 6 | 9 7 1 1 | 90 77 | (+) 68856 | 0.008686 | | 3 7 5 6 | 10 7 1 1 | 91 77 | (+) 68857 | 0.003638 | | 3 7 5 6 | 11 7 1 1 | 92 77 | (+) 68858 | -0.003821 | | 1 7 7 6 | 26 12 1 1 | 145 82 | (-) 69641 | 0.005374 | | 1 7 7 6 | 26 13 1 1 | 145 83 | (-) 69787 | 0.004841 | | 6 1 3 3 | 1 5 1 1 | 40 58 | (+) 78010 | 0.004235 | | 8 7 1 5 | 6 12 1 1 | 6 92 | (+) 81376 | -0.005573 | | 8 7 1 5 | 8 12 1 1 | 8 92 | (+) 81378 | 0.005690 | | 8 7 1 5 | 8 12 1 1 | 8 92 | (-) 81378 | -0.005440 | | 8 7 1 5 | 4 13 1 2 | 4 108 | (-) 82974 | -0.003973 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.005394 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.008503 | | 7 7 2 5 | 8 12 1 2 | 32 107 | (+) 82902 | -0.003833 | | 7 7 2 5 | 9 12 1 2 | 33 107 | (+) 82903 | 0.003953 | | 6 7 3 5 | 1 9 1 2 | 40 104 | (+) 82610 | -0.006619 | | 6 7 3 5 | 1 9 1 2 | 40 104 | (-) 82610 | 0.006213 | | 4 7 5 5 | 1 12 2 1 | 63 92 | (-) 81433 | 0.004162 | | 3 7 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | 0.004054 | | 3 7 6 5 | 2 12 1 1 | 72 92 | (+) 81442 | -0.004721 | | 3 7 6 5 | 3 12 1 1 | 73 92 | (-) 81443 | -0.005867 | | 3 7 6 5 | 4 12 1 1 | 74 92 | (-) 81444 | 0.004526 | | 3 7 6 5 | 5 12 1 1 | 75 92 | (+) 81445 | 0.004161 | | 3 7 6 5 | 10 13 1 2 | 80 108 | (+) 83050 | 0.004355 | | 2 7 7 5 | 3 10 1 2 | 88 105 | (+) 82758 | 0.004750 | | 7 5 2 7 | 5 8 1 1 | 29 126 | (-) 84799 | -0.005190 | | 2 5 7 7 | 9 11 1 1 | 94 129 | (-) 85164 | -0.004035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.003508 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4344574677 11.8221890767 2 0.5864751161 15.9587997150 3 1.1753439483 31.9827357548 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.834558391410383 @@ 7 2 -197.682540742976187 @@ 7 3 -197.093671910865368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9642 % Double Excitation Contribution : 3.0358 % ||T1||/||T2|| : 5.6516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.962922 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.053547 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.039595 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.072003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.034847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7775 % Double Excitation Contribution : 3.2225 % ||T1||/||T2|| : 5.4801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.961019 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.036687 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.059691 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.076628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196751 Printed all double excitations greater than 0.035903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5845 % Double Excitation Contribution : 3.4155 % ||T1||/||T2|| : 5.3177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 122 | | 0.660627 | | 4 6 | 1 1 | 112 | | -0.660627 | | 5 3 | 1 1 | 54 | | -0.250546 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.066841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036962 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4186991609 11.3933837351 2 0.5831212940 15.8675375728 3 1.1289538037 30.7203957069 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.850316698237492 @@ 7 2 -197.685894565093236 @@ 7 3 -197.140062055450016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0862 % Double Excitation Contribution (+/-): 0.2474 % / 0.6664 % ||T1||/||T2|| : 10.4132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.976967 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.021446 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.027685 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.032359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9831 % Double Excitation Contribution (+/-): 0.2700 % / 0.7469 % ||T1||/||T2|| : 9.8658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.976629 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.024802 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.030624 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.035769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2310 % Double Excitation Contribution (+/-): 0.2008 % / 0.5682 % ||T1||/||T2|| : 11.3594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 122 | | 0.699280 | | 4 6 | 1 1 | 112 | | -0.699280 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 14 8 3 2 | 70 23 | (-) 4426 | 0.005557 | | 5 3 1 1 | 24 8 3 2 | 80 23 | (-) 4436 | -0.005557 | | 5 3 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.003514 | | 5 3 1 1 | 6 13 3 3 | 62 43 | (-) 8378 | -0.003514 | | 5 3 1 1 | 10 14 1 3 | 10 44 | (-) 8524 | 0.003775 | | 6 3 2 1 | 10 15 1 3 | 94 45 | (-) 8806 | -0.006566 | | 7 3 3 1 | 5 15 1 3 | 104 45 | (-) 8816 | 0.006566 | | 1 3 5 1 | 23 9 2 2 | 164 24 | (-) 4718 | 0.004299 | | 2 3 6 1 | 6 9 1 2 | 174 24 | (-) 4728 | -0.004299 | | 3 3 7 1 | 15 13 1 3 | 198 43 | (-) 8514 | -0.003775 | | 5 1 1 3 | 6 10 2 1 | 34 63 | (-) 12310 | -0.006623 | | 5 1 1 3 | 16 10 2 1 | 44 63 | (-) 12320 | 0.005040 | | 5 1 1 3 | 18 21 2 1 | 46 74 | (+) 14500 | -0.004235 | | 5 1 1 3 | 18 21 2 1 | 46 74 | (-) 14500 | -0.005156 | | 5 1 1 3 | 28 21 2 1 | 56 74 | (-) 14510 | 0.006738 | | 5 1 1 3 | 4 22 1 1 | 4 75 | (-) 14656 | 0.004414 | | 2 1 6 3 | 12 10 1 1 | 180 63 | (-) 12456 | -0.004343 | | 5 7 1 5 | 12 10 2 2 | 40 105 | (-) 20632 | 0.005356 | | 5 7 1 5 | 22 10 2 2 | 50 105 | (-) 20642 | -0.005356 | | 5 7 1 5 | 1 12 1 2 | 1 107 | (-) 20989 | -0.004526 | | 5 7 1 5 | 10 12 1 2 | 10 107 | (+) 20998 | 0.004721 | | 5 7 1 5 | 11 12 1 2 | 11 107 | (-) 20999 | 0.005867 | | 5 7 1 5 | 12 12 1 2 | 12 107 | (-) 21000 | -0.004162 | | 5 7 1 5 | 13 12 1 2 | 13 107 | (+) 21001 | -0.004161 | | 5 7 1 5 | 2 13 2 2 | 30 108 | (-) 21216 | 0.003541 | | 5 7 1 5 | 12 13 2 2 | 40 108 | (-) 21226 | -0.003541 | | 1 7 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | -0.004054 | | 1 7 5 5 | 20 11 1 2 | 134 106 | (-) 20924 | -0.005440 | | 1 7 5 5 | 1 11 2 2 | 142 106 | (+) 20932 | 0.005573 | | 5 5 1 7 | 4 7 2 1 | 32 125 | (+) 24584 | -0.004858 | | 5 5 1 7 | 7 8 2 1 | 35 126 | (-) 24785 | 0.004288 | | 5 5 1 7 | 18 8 2 1 | 46 126 | (+) 24796 | 0.004750 | | 5 5 1 7 | 18 8 2 1 | 46 126 | (-) 24796 | 0.004745 | | 5 5 1 7 | 18 9 3 1 | 74 127 | (-) 25022 | 0.004035 | | 5 5 1 7 | 12 10 1 1 | 12 128 | (-) 25158 | -0.004678 | | 5 5 1 7 | 22 10 1 1 | 22 128 | (-) 25168 | 0.003601 | | 5 5 1 7 | 16 18 2 1 | 44 136 | (-) 26774 | -0.003975 | | 5 5 1 7 | 19 19 2 1 | 47 137 | (-) 26975 | 0.004855 | | 5 5 1 7 | 2 19 3 1 | 58 137 | (-) 26986 | 0.004398 | | 5 5 1 7 | 24 21 1 1 | 24 139 | (-) 27348 | -0.003571 | | 5 5 1 7 | 6 21 2 1 | 34 139 | (-) 27358 | 0.004648 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.005394 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.008974 | | 6 5 2 7 | 12 7 1 1 | 96 125 | (+) 24648 | 0.006619 | | 6 5 2 7 | 12 7 1 1 | 96 125 | (-) 24648 | -0.005821 | | 6 5 2 7 | 2 20 1 1 | 86 138 | (-) 27212 | -0.003973 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.005661 | | 1 5 5 7 | 27 7 2 1 | 168 125 | (-) 24720 | -0.004698 | | 1 5 5 7 | 12 8 1 1 | 126 126 | (+) 24876 | -0.007268 | | 1 5 5 7 | 26 9 1 1 | 140 127 | (+) 25088 | 0.004355 | | 2 5 6 7 | 10 7 1 1 | 178 125 | (+) 24730 | 0.005038 | | 2 5 6 7 | 10 7 1 1 | 178 125 | (-) 24730 | 0.004383 | | 2 5 6 7 | 13 8 1 1 | 181 126 | (-) 24931 | -0.003508 | | 2 5 6 7 | 12 18 1 1 | 180 136 | (-) 26910 | -0.004251 | | 3 5 7 7 | 7 8 1 1 | 190 126 | (+) 24940 | 0.003833 | | 3 5 7 7 | 8 8 1 1 | 191 126 | (+) 24941 | -0.003953 | | 3 5 7 7 | 7 18 1 1 | 190 136 | (+) 26920 | 0.005603 | | 3 5 7 7 | 7 18 1 1 | 190 136 | (-) 26920 | 0.004566 | | 6 3 1 2 | 15 9 3 1 | 45 33 | (+) 33625 | 0.004963 | | 2 3 5 2 | 3 10 2 1 | 99 34 | (+) 33825 | 0.006329 | | 8 7 3 6 | 2 8 1 1 | 75 78 | (-) 40225 | -0.004841 | | 2 7 5 6 | 9 7 1 1 | 90 77 | (-) 40094 | 0.005374 | | 4 7 7 6 | 6 8 1 1 | 144 78 | (+) 40294 | -0.008686 | | 4 7 7 6 | 7 8 1 1 | 145 78 | (+) 40295 | -0.003638 | | 4 7 7 6 | 8 8 1 1 | 146 78 | (+) 40296 | 0.003821 | | 2 6 5 7 | 5 10 2 1 | 101 95 | (+) 42733 | -0.004343 | | 2 6 5 7 | 6 10 2 1 | 102 95 | (+) 42734 | 0.005040 | | 2 6 5 7 | 7 10 2 1 | 103 95 | (+) 42735 | -0.007352 | | 7 1 1 1 | 14 24 3 3 | 44 78 | (+) 54794 | -0.006329 | | 3 1 5 1 | 7 21 1 3 | 88 75 | (+) 54400 | -0.004963 | | 7 5 1 5 | 7 12 2 2 | 22 151 | (+) 65430 | 0.005362 | | 7 5 1 5 | 7 12 2 2 | 22 151 | (-) 65430 | -0.010203 | | 7 5 1 5 | 9 12 2 2 | 24 151 | (-) 65432 | 0.004841 | | 7 5 1 5 | 11 12 2 2 | 26 151 | (-) 65434 | -0.005240 | | 7 5 1 5 | 4 13 1 2 | 4 152 | (+) 65558 | -0.008686 | | 7 5 1 5 | 4 13 1 2 | 4 152 | (-) 65558 | 0.011837 | | 7 5 1 5 | 5 13 1 2 | 5 152 | (+) 65559 | -0.003638 | | 7 5 1 5 | 5 13 1 2 | 5 152 | (-) 65559 | 0.004806 | | 7 5 1 5 | 6 13 1 2 | 6 152 | (+) 65560 | 0.003821 | | 7 5 1 5 | 6 13 1 2 | 6 152 | (-) 65560 | -0.004647 | | 7 5 1 5 | 3 26 3 2 | 33 165 | (-) 67485 | 0.005580 | | 7 5 1 5 | 4 26 3 2 | 34 165 | (-) 67486 | 0.005718 | | 7 5 1 5 | 7 26 3 2 | 37 165 | (-) 67489 | -0.003770 | | 8 5 2 5 | 4 12 1 2 | 49 151 | (-) 65457 | -0.009434 | | 8 5 2 5 | 5 12 1 2 | 50 151 | (+) 65458 | 0.005601 | | 8 5 2 5 | 6 12 1 2 | 51 151 | (-) 65459 | -0.008536 | | 5 5 3 5 | 11 12 1 2 | 64 151 | (-) 65472 | -0.007842 | | 5 5 3 5 | 13 12 1 2 | 66 151 | (-) 65474 | -0.007518 | | 5 5 3 5 | 8 26 1 2 | 61 165 | (-) 67513 | -0.011682 | | 5 5 3 5 | 9 26 1 2 | 62 165 | (-) 67514 | -0.004751 | | 5 5 3 5 | 10 26 1 2 | 63 165 | (-) 67515 | 0.004603 | | 5 5 3 5 | 23 26 1 2 | 76 165 | (-) 67528 | -0.016918 | | 5 5 3 5 | 24 26 1 2 | 77 165 | (-) 67529 | -0.006057 | | 5 5 3 5 | 25 26 1 2 | 78 165 | (-) 67530 | 0.004064 | | 3 5 5 5 | 11 12 2 2 | 107 151 | (-) 65515 | -0.005580 | | 3 5 5 5 | 12 12 2 2 | 108 151 | (-) 65516 | -0.005718 | | 3 5 5 5 | 15 12 2 2 | 111 151 | (-) 65519 | 0.003770 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.004939 | | 3 5 5 5 | 13 25 1 2 | 94 164 | (+) 67400 | -0.005362 | | 3 5 5 5 | 13 25 1 2 | 94 164 | (-) 67400 | 0.010203 | | 3 5 5 5 | 2 25 2 2 | 98 164 | (-) 67404 | 0.005240 | | 1 5 7 5 | 16 12 1 2 | 135 151 | (-) 65543 | 0.016762 | | 1 5 7 5 | 17 12 1 2 | 136 151 | (-) 65544 | 0.006002 | | 1 5 7 5 | 18 12 1 2 | 137 151 | (-) 65545 | -0.004020 | | 1 5 7 5 | 2 25 1 2 | 121 164 | (-) 67427 | 0.007253 | | 1 5 7 5 | 4 25 1 2 | 123 164 | (-) 67429 | 0.007385 | | 1 5 7 5 | 17 25 1 2 | 136 164 | (-) 67442 | 0.010024 | | 1 5 7 5 | 19 25 1 2 | 138 164 | (-) 67444 | 0.008670 | | 6 1 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.004235 | | 8 6 1 5 | 5 11 1 2 | 5 106 | (+) 82775 | -0.004750 | | 7 6 2 5 | 7 9 1 2 | 31 104 | (-) 82601 | -0.005190 | | 7 6 2 5 | 7 13 1 2 | 31 108 | (-) 83001 | -0.004035 | | 4 6 5 5 | 2 12 2 1 | 64 92 | (+) 81434 | -0.004721 | | 4 6 5 5 | 3 12 2 1 | 65 92 | (-) 81435 | -0.005867 | | 4 6 5 5 | 4 12 2 1 | 66 92 | (-) 81436 | -0.004526 | | 4 6 5 5 | 5 12 2 1 | 67 92 | (+) 81437 | 0.004161 | | 3 6 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | 0.004054 | | 2 6 7 5 | 13 11 1 1 | 98 91 | (+) 81368 | -0.005573 | | 2 6 7 5 | 15 11 1 1 | 100 91 | (+) 81370 | -0.005690 | | 2 6 7 5 | 15 11 1 1 | 100 91 | (-) 81370 | 0.005440 | | 2 6 7 5 | 6 12 1 1 | 91 92 | (-) 81461 | 0.004162 | | 2 6 7 5 | 12 13 1 2 | 97 108 | (+) 83067 | 0.004355 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.008503 | | 8 5 1 6 | 6 16 3 1 | 22 126 | (-) 84792 | 0.006213 | | 8 5 1 6 | 5 20 3 1 | 21 130 | (-) 85191 | -0.003973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.003508 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4764933150 12.9660426690 2 0.4813369569 13.0978448686 3 1.2925401208 35.1718058331 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.792522544079901 @@ 8 2 -197.787678902219966 @@ 8 3 -196.976475738347204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9805 % Double Excitation Contribution : 3.0195 % ||T1||/||T2|| : 5.6673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.694582 | | 3 6 | 1 1 | 71 | | 0.694582 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.051165 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.043761 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.043761 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.051165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1027 % Double Excitation Contribution : 2.8973 % ||T1||/||T2|| : 5.7892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.694923 | | 3 6 | 1 1 | 71 | | 0.694920 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.051010 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.041717 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.041717 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.051010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0324 % Double Excitation Contribution : 99.9676 % ||T1||/||T2|| : 0.0180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 87 | | -0.007479 | | 2 7 | 3 1 | 88 | | 0.007077 | | 3 6 | 2 1 | 72 | | -0.007474 | | 3 6 | 3 1 | 73 | | 0.007072 | | 6 3 | 1 1 | 40 | | -0.007110 | | 7 2 | 1 1 | 25 | | -0.007132 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.610433 | | 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.274979 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.611326 | | 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.275124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.003601 Printed all double excitations greater than 0.199968 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4672181882 12.7136536299 2 0.4827460563 13.1361884129 3 1.2670686377 34.4786915206 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.801797670885264 @@ 8 2 -197.786269802854605 @@ 8 3 -197.001947221428679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0819 % Double Excitation Contribution (+/-): 0.2332 % / 0.6848 % ||T1||/||T2|| : 10.3887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.701301 | | 3 6 | 1 1 | 71 | | 0.701301 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.024412 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.021292 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.021292 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.024412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0286 % Double Excitation Contribution (+/-): 0.2479 % / 0.7235 % ||T1||/||T2|| : 10.0967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.701824 | | 3 6 | 1 1 | 71 | | 0.701824 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.024424 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.022144 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.022144 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.024424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0183 % Double Excitation Contribution (+/-): 0.0824 % / 99.8993 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | -0.008911 | | 7 2 | 1 1 | 25 | | -0.008911 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.670630 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.670630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.002702 Printed all double excitations greater than 0.199982 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -198.2690158591194631 Iter. 1: Coupled cluster CC3 energy : -198.2816187987334047 Iter. 2: Coupled cluster CC3 energy : -198.2813698182607141 Iter. 3: Coupled cluster CC3 energy : -198.2814801388436763 Iter. 4: Coupled cluster CC3 energy : -198.2815118955897162 Iter. 5: Coupled cluster CC3 energy : -198.2815067090961065 Iter. 6: Coupled cluster CC3 energy : -198.2815066074442711 Iter. 7: Coupled cluster CC3 energy : -198.2815067402751765 Iter. 8: Coupled cluster CC3 energy : -198.2815067293551010 Iter. 9: Coupled cluster CC3 energy : -198.2815067298217002 CC3 energy converged to within 0.10D-07 is -198.281506729822 Final 2-norm of the CC vector function: 7.83858150D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.6589729126 Total RSTAR energy: -198.2690158591 Total CC3 energy: -198.2815067298 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.109873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7089732087 19.2921423754 2 0.7966647789 21.6783513851 3 0.9971218796 27.1330665698 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.572533521160665 @@ 1 2 -197.484841950924505 @@ 1 3 -197.284384850226047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7413 % Double Excitation Contribution : 3.2587 % ||T1||/||T2|| : 5.4485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.693169 | | 7 7 | 1 1 | 183 | | -0.693169 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.066618 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.066618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6572 % Double Excitation Contribution : 4.3428 % ||T1||/||T2|| : 4.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.679577 | | 7 7 | 1 1 | 183 | | 0.679577 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.067933 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.107942 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.067933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.041679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0881 % Double Excitation Contribution : 96.9119 % ||T1||/||T2|| : 0.1785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.158385 | | 2 2 | 1 1 | 82 | | 0.049952 | | 3 3 | 1 1 | 97 | | 0.049952 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.234295 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.234295 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.564649 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.564649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8818 Printed all single excitations greater than 0.035146 Printed all double excitations greater than 0.196888 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.997122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708821 19.288006 2 0.796352 21.669833 3 1.004935 27.345674 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= 1.004935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708830 19.288237 2 0.796370 21.670323 3 1.004416 27.331543 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= 1.004416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708828 19.288203 2 0.796367 21.670259 3 1.004448 27.332423 Converged root to diff. -0.000032 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.277058617706615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7671 % Double Excitation Contribution : 3.2329 % ||T1||/||T2|| : 5.4710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.693262 | | 7 7 | 1 1 | 183 | | -0.693262 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.066124 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.066124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7172 % Double Excitation Contribution : 4.2828 % ||T1||/||T2|| : 4.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.679833 | | 7 7 | 1 1 | 183 | | 0.679833 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.067264 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.106543 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.067264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195670 Printed all double excitations greater than 0.041390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4502 % Double Excitation Contribution : 96.5498 % ||T1||/||T2|| : 0.1890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.168090 | | 2 2 | 1 1 | 82 | | 0.051668 | | 3 3 | 1 1 | 97 | | 0.051668 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.234193 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.234193 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.562670 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.562670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8812 Printed all single excitations greater than 0.037149 Printed all double excitations greater than 0.196520 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= 0.796367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708581 19.281458 2 0.795875 21.656851 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= 0.795875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708580 19.281429 2 0.795873 21.656799 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.485633995657196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8129 % Double Excitation Contribution : 3.1871 % ||T1||/||T2|| : 5.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.693428 | | 7 7 | 1 1 | 183 | | -0.693428 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.065254 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.065254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196787 Printed all double excitations greater than 0.035705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8198 % Double Excitation Contribution : 4.1802 % ||T1||/||T2|| : 4.7878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.680272 | | 7 7 | 1 1 | 183 | | 0.680272 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.066115 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.104173 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.066115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195775 Printed all double excitations greater than 0.040891 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.708580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708486 19.278887 Converged root to diff. 0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.573020628925775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8302 % Double Excitation Contribution : 3.1698 % ||T1||/||T2|| : 5.5270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.693491 | | 7 7 | 1 1 | 183 | | -0.693491 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.064924 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.064924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196805 Printed all double excitations greater than 0.035608 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.042272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6740522814 18.3418956073 2 0.6944853990 18.8979090205 3 1.0421464199 28.3582466359 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.607454448401484 @@ 1 2 -197.587021330816526 @@ 1 3 -197.239360309886877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0310 % Double Excitation Contribution (+/-): 0.5099 % / 0.4591 % ||T1||/||T2|| : 10.1093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.693790 | | 7 7 | 1 1 | 183 | | 0.693790 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.046381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8652 % Double Excitation Contribution (+/-): 0.2625 % / 0.8723 % ||T1||/||T2|| : 9.3339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.699132 | | 7 7 | 1 1 | 183 | | 0.699132 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.054306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7416 % Double Excitation Contribution (+/-): 1.2040 % / 1.0544 % ||T1||/||T2|| : 6.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.936388 | | 5 5 | 1 2 | 140 | | 0.233117 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.035400 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.035400 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.086320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197729 Printed all double excitations greater than 0.030056 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= 1.042146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.674052 18.341883 2 0.694485 18.897897 3 1.042146 28.358236 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.239360699578981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0310 % Double Excitation Contribution (+/-): 0.5099 % / 0.4591 % ||T1||/||T2|| : 10.1093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.693790 | | 7 7 | 1 1 | 183 | | 0.693790 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.046381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8652 % Double Excitation Contribution (+/-): 0.2625 % / 0.8723 % ||T1||/||T2|| : 9.3339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.699132 | | 7 7 | 1 1 | 183 | | 0.699132 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.054306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7416 % Double Excitation Contribution (+/-): 1.2040 % / 1.0544 % ||T1||/||T2|| : 6.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.936388 | | 5 5 | 1 2 | 140 | | 0.233117 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.035400 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.035400 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.086320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197729 Printed all double excitations greater than 0.030056 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= 0.694485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673420 18.324692 2 0.693943 18.883160 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= 0.693943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673419 18.324650 2 0.693942 18.883118 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.587564896567415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0554 % Double Excitation Contribution (+/-): 0.4913 % / 0.4533 % ||T1||/||T2|| : 10.2405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.693873 | | 7 7 | 1 1 | 183 | | 0.693873 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.045005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8947 % Double Excitation Contribution (+/-): 0.2576 % / 0.8477 % ||T1||/||T2|| : 9.4590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.699238 | | 7 7 | 1 1 | 183 | | 0.699238 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.052851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021027 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.673419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673392 18.323928 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.608114763427125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0567 % Double Excitation Contribution (+/-): 0.4905 % / 0.4528 % ||T1||/||T2|| : 10.2473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.693876 | | 7 7 | 1 1 | 183 | | 0.693876 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.044956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019425 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.118844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4422471476 12.0341570489 2 0.9760261714 26.5590231493 3 1.0174624177 27.6865607675 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.839259582228152 @@ 2 2 -197.305480558408391 @@ 2 3 -197.264044312111650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1744 % Double Excitation Contribution : 4.8256 % ||T1||/||T2|| : 4.4410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.971043 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.050835 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.110899 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.091573 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.047511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195115 Printed all double excitations greater than 0.043934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8465 % Double Excitation Contribution : 99.1535 % ||T1||/||T2|| : 0.0924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.088507 | | 1 2 | 2 1 | 47 | | -0.021451 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.586203 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.743829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.018401 Printed all double excitations greater than 0.199152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2115 % Double Excitation Contribution : 6.7885 % ||T1||/||T2|| : 3.7055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.935254 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | 0.066534 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | 0.091798 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.125743 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.076195 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.062300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.193092 Printed all double excitations greater than 0.052109 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.017462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441969 12.026582 2 0.984995 26.803075 3 1.017534 27.688518 Converged root to diff. -0.000072 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.263972390540630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2463 % Double Excitation Contribution : 4.7537 % ||T1||/||T2|| : 4.4762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.971414 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.050531 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.109592 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.090221 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.047101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195188 Printed all double excitations greater than 0.043606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9019 % Double Excitation Contribution : 99.0981 % ||T1||/||T2|| : 0.0954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.090971 | | 1 2 | 2 1 | 47 | | -0.022172 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.582243 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.744999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.018994 Printed all double excitations greater than 0.199096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6024 % Double Excitation Contribution : 6.3976 % ||T1||/||T2|| : 3.8250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.937401 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | 0.066387 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | 0.091857 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.116928 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.072268 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.055487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.193497 Printed all double excitations greater than 0.050587 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= 0.984995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441884 12.024288 2 0.987722 26.877280 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= 0.987722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441894 12.024548 2 0.987499 26.871201 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= 0.987499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441893 12.024526 2 0.987517 26.871695 Converged root to diff. -0.000018 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.293990080601247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2676 % Double Excitation Contribution : 4.7324 % ||T1||/||T2|| : 4.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.971525 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.050436 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.109204 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.089823 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.046977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9196 % Double Excitation Contribution : 99.0804 % ||T1||/||T2|| : 0.0963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.091669 | | 1 2 | 2 1 | 47 | | -0.022386 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.581023 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.745366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.019179 Printed all double excitations greater than 0.199078 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440808 11.994997 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440805 11.994925 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.840701331063713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5457 % Double Excitation Contribution : 4.4543 % ||T1||/||T2|| : 4.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.972962 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.049176 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.104082 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.084585 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.045322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195495 Printed all double excitations greater than 0.042211 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.108307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4296098854 11.6902796529 2 0.9592045983 26.1012848612 3 0.9890771783 26.9141591108 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.851896844387937 @@ 2 2 -197.322302131488755 @@ 2 3 -197.292429551567864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4609 % Double Excitation Contribution (+/-): 0.4368 % / 1.1022 % ||T1||/||T2|| : 7.9984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.984330 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.050595 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.039212 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.046404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4859 % Double Excitation Contribution (+/-): 89.0220 % / 10.4921 % ||T1||/||T2|| : 0.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.036707 | | 2 1 | 1 3 | 31 | | 0.023686 | | 5 6 | 2 1 | 112 | | 0.051200 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | -0.204953 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.216999 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.907265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.013941 Printed all double excitations greater than 0.199514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1994 % Double Excitation Contribution (+/-): 1.3506 % / 12.4500 % ||T1||/||T2|| : 2.4992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.246759 | | 5 6 | 2 1 | 112 | | 0.849713 | | 5 6 | 3 1 | 113 | | -0.204999 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.233457 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.096309 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.164894 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.138847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.185687 Printed all double excitations greater than 0.074298 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= 0.989077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429249 11.680466 2 0.968935 26.366057 3 0.990910 26.964029 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= 0.990910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429261 11.680781 2 0.968792 26.362178 3 0.990911 26.964063 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.290595625115543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4893 % Double Excitation Contribution (+/-): 0.4282 % / 1.0825 % ||T1||/||T2|| : 8.0743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.984479 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.049848 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.038445 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.045636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7421 % Double Excitation Contribution (+/-): 87.8793 % / 11.3786 % ||T1||/||T2|| : 0.0865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.037430 | | 2 1 | 1 3 | 31 | | 0.027576 | | 5 6 | 2 1 | 112 | | 0.069085 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | -0.205061 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.226481 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.900724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.017229 Printed all double excitations greater than 0.199257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7573 % Double Excitation Contribution (+/-): 0.4914 % / 3.7514 % ||T1||/||T2|| : 4.7508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.205249 | | 5 6 | 2 1 | 112 | | 0.909405 | | 5 6 | 3 1 | 113 | | -0.221007 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.114540 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.098366 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.048057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195711 Printed all double excitations greater than 0.041196 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= 0.968792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429201 11.679143 2 0.970503 26.408722 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= 0.970503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429211 11.679432 2 0.970371 26.405152 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= 0.970371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429210 11.679410 2 0.970382 26.405424 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.311125228384384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4936 % Double Excitation Contribution (+/-): 0.4269 % / 1.0795 % ||T1||/||T2|| : 8.0860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.984503 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.049745 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.038345 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.045530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8172 % Double Excitation Contribution (+/-): 87.6720 % / 11.5108 % ||T1||/||T2|| : 0.0908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.037801 | | 2 1 | 1 3 | 31 | | 0.028341 | | 5 6 | 2 1 | 112 | | 0.073512 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | -0.205033 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.227863 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.899554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.018080 Printed all double excitations greater than 0.199181 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.429210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427999 11.646432 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427993 11.646291 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.853513390374758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5866 % Double Excitation Contribution (+/-): 0.3988 % / 1.0146 % ||T1||/||T2|| : 8.3516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.984988 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.047246 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.035825 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.042982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023778 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.118844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4422471476 12.0341570489 2 0.9760261714 26.5590231493 3 1.0174624177 27.6865607675 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.839259582228124 @@ 3 2 -197.305480558408647 @@ 3 3 -197.264044312111594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1744 % Double Excitation Contribution : 4.8256 % ||T1||/||T2|| : 4.4410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.971043 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.050835 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.091573 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.110899 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.047511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195115 Printed all double excitations greater than 0.043934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8465 % Double Excitation Contribution : 99.1535 % ||T1||/||T2|| : 0.0924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.088507 | | 1 3 | 2 1 | 55 | | -0.021451 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.586203 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.743829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.018401 Printed all double excitations greater than 0.199152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2115 % Double Excitation Contribution : 6.7885 % ||T1||/||T2|| : 3.7055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.935254 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | 0.066534 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | 0.091798 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.076195 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.125743 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.062300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.193092 Printed all double excitations greater than 0.052109 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.017462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441969 12.026582 2 0.984995 26.803075 3 1.017534 27.688518 Converged root to diff. -0.000072 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.263972390540602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2463 % Double Excitation Contribution : 4.7537 % ||T1||/||T2|| : 4.4762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.971414 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.050531 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.090221 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.109592 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.047101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195188 Printed all double excitations greater than 0.043606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9019 % Double Excitation Contribution : 99.0981 % ||T1||/||T2|| : 0.0954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.090971 | | 1 3 | 2 1 | 55 | | -0.022172 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.582243 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.744999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.018994 Printed all double excitations greater than 0.199096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6024 % Double Excitation Contribution : 6.3976 % ||T1||/||T2|| : 3.8250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.937401 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | 0.066387 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | 0.091857 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.072268 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.116928 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.055487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.193497 Printed all double excitations greater than 0.050587 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= 0.984995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441884 12.024288 2 0.987722 26.877280 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= 0.987722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441894 12.024548 2 0.987499 26.871201 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= 0.987499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441893 12.024526 2 0.987517 26.871695 Converged root to diff. -0.000018 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.293990080601475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2676 % Double Excitation Contribution : 4.7324 % ||T1||/||T2|| : 4.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.971525 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.050436 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.089823 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.109204 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.046977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9196 % Double Excitation Contribution : 99.0804 % ||T1||/||T2|| : 0.0963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.091669 | | 1 3 | 2 1 | 55 | | -0.022386 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.581023 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.745366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.019179 Printed all double excitations greater than 0.199078 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440808 11.994997 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440805 11.994925 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.840701331063656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5457 % Double Excitation Contribution : 4.4543 % ||T1||/||T2|| : 4.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.972962 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.049176 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.084585 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.104082 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.045322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195495 Printed all double excitations greater than 0.042211 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.108307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4296098854 11.6902796529 2 0.9592045983 26.1012848612 3 0.9890771783 26.9141591108 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.851896844387880 @@ 3 2 -197.322302131488954 @@ 3 3 -197.292429551567807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4609 % Double Excitation Contribution (+/-): 0.4368 % / 1.1022 % ||T1||/||T2|| : 7.9984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.984330 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.046404 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.050595 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.039212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4859 % Double Excitation Contribution (+/-): 89.0220 % / 10.4921 % ||T1||/||T2|| : 0.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.036707 | | 3 1 | 1 3 | 31 | | 0.023686 | | 5 7 | 2 1 | 120 | | 0.051200 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.216999 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.907265 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | 0.204953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.013941 Printed all double excitations greater than 0.199514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1994 % Double Excitation Contribution (+/-): 1.3506 % / 12.4500 % ||T1||/||T2|| : 2.4992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.246759 | | 5 7 | 2 1 | 120 | | 0.849713 | | 5 7 | 3 1 | 121 | | -0.204999 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.164894 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.233457 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.096309 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.138847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.185687 Printed all double excitations greater than 0.074298 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= 0.989077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429249 11.680466 2 0.968935 26.366057 3 0.990910 26.964029 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= 0.990910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429261 11.680781 2 0.968792 26.362178 3 0.990911 26.964063 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.290595625115486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4893 % Double Excitation Contribution (+/-): 0.4282 % / 1.0825 % ||T1||/||T2|| : 8.0743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.984479 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.045636 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.049848 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.038445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7421 % Double Excitation Contribution (+/-): 87.8793 % / 11.3786 % ||T1||/||T2|| : 0.0865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.037430 | | 3 1 | 1 3 | 31 | | 0.027576 | | 5 7 | 2 1 | 120 | | 0.069085 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.226481 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.900724 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | 0.205061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.017229 Printed all double excitations greater than 0.199257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7573 % Double Excitation Contribution (+/-): 0.4914 % / 3.7514 % ||T1||/||T2|| : 4.7508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.205249 | | 5 7 | 2 1 | 120 | | 0.909405 | | 5 7 | 3 1 | 121 | | -0.221007 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.098366 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.114540 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.048057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195711 Printed all double excitations greater than 0.041196 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= 0.968792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429201 11.679143 2 0.970503 26.408722 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= 0.970503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429211 11.679432 2 0.970371 26.405152 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= 0.970371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429210 11.679410 2 0.970382 26.405424 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.311125228384554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4936 % Double Excitation Contribution (+/-): 0.4269 % / 1.0795 % ||T1||/||T2|| : 8.0860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.984503 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.045530 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.049745 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.038345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8172 % Double Excitation Contribution (+/-): 87.6720 % / 11.5108 % ||T1||/||T2|| : 0.0908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.037801 | | 3 1 | 1 3 | 31 | | 0.028341 | | 5 7 | 2 1 | 120 | | 0.073512 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.227863 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.899554 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | 0.205033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.018080 Printed all double excitations greater than 0.199181 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.429210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427999 11.646432 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427993 11.646291 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.853513390374701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5866 % Double Excitation Contribution (+/-): 0.3988 % / 1.0146 % ||T1||/||T2|| : 8.3516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.984988 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.042982 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.047246 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.035825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023778 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.217125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7089782158 19.2922786278 2 0.7091326005 19.2964796482 3 0.9505969070 25.8670576653 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.572528513980160 @@ 4 2 -197.572374129314056 @@ 4 3 -197.330909822818114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0963 % Double Excitation Contribution : 3.9037 % ||T1||/||T2|| : 4.9615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.690417 | | 7 6 | 1 1 | 71 | | -0.690417 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.061797 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.061797 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.061797 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.061797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196057 Printed all double excitations greater than 0.039516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7208 % Double Excitation Contribution : 4.2792 % ||T1||/||T2|| : 4.7296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.689503 | | 7 6 | 1 1 | 71 | | 0.689503 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.070222 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.063431 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.063431 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.070222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195674 Printed all double excitations greater than 0.041373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1156 % Double Excitation Contribution : 99.8844 % ||T1||/||T2|| : 0.0340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.023917 | | 3 2 | 1 1 | 25 | | -0.023917 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.864365 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.278781 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.278781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.006799 Printed all double excitations greater than 0.199884 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.950597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708533 19.280168 2 0.708762 19.286385 3 0.971502 26.435904 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.971502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708560 19.280895 2 0.708788 19.287107 3 0.970009 26.395281 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.970009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708557 19.280817 2 0.708786 19.287039 3 0.970116 26.398203 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.970116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708557 19.280822 2 0.708786 19.287044 3 0.970108 26.397993 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.311398304787531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1844 % Double Excitation Contribution : 3.8156 % ||T1||/||T2|| : 5.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.690733 | | 7 6 | 1 1 | 71 | | -0.690733 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.060566 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.060566 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.060566 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.060566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8167 % Double Excitation Contribution : 4.1833 % ||T1||/||T2|| : 4.7859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.689850 | | 7 6 | 1 1 | 71 | | 0.689850 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.069022 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.062287 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.062287 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.069022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195772 Printed all double excitations greater than 0.040906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1336 % Double Excitation Contribution : 99.8664 % ||T1||/||T2|| : 0.0366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.025721 | | 3 2 | 1 1 | 25 | | -0.025721 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.862461 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.280360 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.280360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.007309 Printed all double excitations greater than 0.199866 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= 0.708786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708204 19.271221 2 0.708486 19.278887 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= 0.708486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708204 19.271208 2 0.708486 19.278875 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.573021085062209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2612 % Double Excitation Contribution : 3.7388 % ||T1||/||T2|| : 5.0741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.691012 | | 7 6 | 1 1 | 71 | | -0.691012 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.059507 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.059507 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.059507 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.059507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196226 Printed all double excitations greater than 0.038672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9012 % Double Excitation Contribution : 4.0988 % ||T1||/||T2|| : 4.8371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.690156 | | 7 6 | 1 1 | 71 | | 0.690156 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.067958 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.061264 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.061264 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.067958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195858 Printed all double excitations greater than 0.040491 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.708204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708203 19.271195 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.573303312795133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2612 % Double Excitation Contribution : 3.7388 % ||T1||/||T2|| : 5.0741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.691012 | | 7 6 | 1 1 | 71 | | -0.691012 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.059507 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.059507 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.059507 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.059507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196226 Printed all double excitations greater than 0.038672 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.238456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6948642986 18.9082194030 2 0.7088883241 19.2898325478 3 0.8977800512 24.4298379085 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.586642431222089 @@ 4 2 -197.572618405768736 @@ 4 3 -197.383726678647633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8446 % Double Excitation Contribution (+/-): 0.2659 % / 0.8895 % ||T1||/||T2|| : 9.2495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.699056 | | 7 6 | 1 1 | 71 | | 0.699056 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.029895 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.025416 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.025416 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.029895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7098 % Double Excitation Contribution (+/-): 0.2753 % / 1.0148 % ||T1||/||T2|| : 8.7469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.699813 | | 7 6 | 1 1 | 71 | | 0.699813 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.034344 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.026132 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.026132 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.034344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0692 % Double Excitation Contribution (+/-): 0.0959 % / 99.8348 % ||T1||/||T2|| : 0.0263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.017629 | | 3 2 | 1 1 | 25 | | -0.017629 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | -0.869768 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | -0.275303 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.275303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.005263 Printed all double excitations greater than 0.199931 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.897780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694244 18.891353 2 0.708373 19.275821 3 0.925972 25.196988 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.925972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694284 18.892417 2 0.708405 19.276673 3 0.923906 25.140753 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.923906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694277 18.892231 2 0.708398 19.276489 3 0.924059 25.144916 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.924059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694277 18.892244 2 0.708398 19.276502 3 0.924047 25.144609 Converged root to diff. 0.000011 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.357459339897673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8761 % Double Excitation Contribution (+/-): 0.2609 % / 0.8631 % ||T1||/||T2|| : 9.3795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.699168 | | 7 6 | 1 1 | 71 | | 0.699168 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.029092 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.024658 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.024658 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.029092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7470 % Double Excitation Contribution (+/-): 0.2698 % / 0.9832 % ||T1||/||T2|| : 8.8774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.699945 | | 7 6 | 1 1 | 71 | | 0.699945 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.033529 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.025431 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.025431 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.033529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0788 % Double Excitation Contribution (+/-): 0.1060 % / 99.8152 % ||T1||/||T2|| : 0.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.019070 | | 3 2 | 1 1 | 25 | | -0.019070 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | -0.867731 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | -0.277254 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.277254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.005614 Printed all double excitations greater than 0.199921 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= 0.708398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693963 18.883699 2 0.708136 19.269359 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= 0.708136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693962 18.883678 2 0.708135 19.269339 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 -197.573371543023825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8937 % Double Excitation Contribution (+/-): 0.2578 % / 0.8486 % ||T1||/||T2|| : 9.4546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.699234 | | 7 6 | 1 1 | 71 | | 0.699234 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.028656 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.024249 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.024249 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.028656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7676 % Double Excitation Contribution (+/-): 0.2665 % / 0.9659 % ||T1||/||T2|| : 8.9522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.700021 | | 7 6 | 1 1 | 71 | | 0.700021 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.033078 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.025033 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.025033 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.033078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022203 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.693962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693946 18.883237 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.587560502085211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8947 % Double Excitation Contribution (+/-): 0.2576 % / 0.8477 % ||T1||/||T2|| : 9.4591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.699238 | | 7 6 | 1 1 | 71 | | 0.699238 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.028636 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.024231 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.024231 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.028636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021027 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.066021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4789105849 13.0318199269 2 0.5012871006 13.6407158927 3 1.0434386695 28.3934105349 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.802596144958187 @@ 5 2 -197.780219629267066 @@ 5 3 -197.238068060336161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8840 % Double Excitation Contribution : 4.1160 % ||T1||/||T2|| : 4.8265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.690608 | | 3 7 | 1 1 | 184 | | -0.690608 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.049920 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.044057 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.074542 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.044057 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.049920 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.074542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5234 % Double Excitation Contribution : 4.4766 % ||T1||/||T2|| : 4.6194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.689846 | | 3 7 | 1 1 | 184 | | 0.689846 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.058019 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.044071 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.074569 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.044071 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.058019 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.074569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195472 Printed all double excitations greater than 0.042316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4289 % Double Excitation Contribution : 79.5711 % ||T1||/||T2|| : 0.5067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | -0.135663 | | 5 1 | 1 3 | 57 | | -0.427406 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.554608 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.235744 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.554608 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.235744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.090397 Printed all double excitations greater than 0.178405 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.043439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478856 13.030333 2 0.501227 13.639079 3 1.044880 28.432628 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.044880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478860 13.030448 2 0.501232 13.639210 3 1.044790 28.430182 Converged root to diff. 0.000090 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.236716743118819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8943 % Double Excitation Contribution : 4.1057 % ||T1||/||T2|| : 4.8328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.690645 | | 3 7 | 1 1 | 184 | | -0.690645 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.049782 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.044010 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.074391 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.044010 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.049782 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.074391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195851 Printed all double excitations greater than 0.040525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5358 % Double Excitation Contribution : 4.4642 % ||T1||/||T2|| : 4.6261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.689890 | | 3 7 | 1 1 | 184 | | 0.689890 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.057854 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.044020 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.074408 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.044020 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.057854 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.074408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195485 Printed all double excitations greater than 0.042257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3978 % Double Excitation Contribution : 77.6022 % ||T1||/||T2|| : 0.5372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | -0.137992 | | 5 1 | 1 3 | 57 | | -0.448752 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.547417 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.232067 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.547417 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.232067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.094653 Printed all double excitations greater than 0.176184 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= 0.501232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477852 13.003023 2 0.500122 13.609018 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= 0.500122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477850 13.002962 2 0.500120 13.608949 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.781387026861495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0897 % Double Excitation Contribution : 3.9103 % ||T1||/||T2|| : 4.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.691353 | | 3 7 | 1 1 | 184 | | -0.691353 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.046985 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.043088 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.071570 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.043088 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.046985 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.071570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7700 % Double Excitation Contribution : 4.2300 % ||T1||/||T2|| : 4.7582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.690734 | | 3 7 | 1 1 | 184 | | 0.690734 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.054688 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.042988 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.071321 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.042988 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.054688 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.071321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195724 Printed all double excitations greater than 0.041134 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.477850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477822 13.002188 Converged root to diff. 0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.803685082479888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0961 % Double Excitation Contribution : 3.9039 % ||T1||/||T2|| : 4.9614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.691376 | | 3 7 | 1 1 | 184 | | -0.691376 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.046909 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.043051 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.071486 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.043051 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.046909 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.071486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196057 Printed all double excitations greater than 0.039517 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.039078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4515765334 12.2880225512 2 0.4703434103 12.7986952470 3 1.0229481513 27.8358351707 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.829930196399204 @@ 5 2 -197.811163319569516 @@ 5 3 -197.258558578566351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8293 % Double Excitation Contribution (+/-): 0.3679 % / 0.8027 % ||T1||/||T2|| : 9.1881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.697775 | | 3 7 | 1 1 | 184 | | 0.697775 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.024706 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.024821 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.030366 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.024821 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.030366 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.024706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7289 % Double Excitation Contribution (+/-): 0.3246 % / 0.9465 % ||T1||/||T2|| : 8.8130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.700016 | | 3 7 | 1 1 | 184 | | 0.700016 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.029705 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.030747 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.029705 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.030747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7319 % Double Excitation Contribution (+/-): 0.2807 % / 61.9875 % ||T1||/||T2|| : 0.7784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.601218 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.534242 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.534242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.122853 Printed all double excitations greater than 0.157820 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= 1.022948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451536 12.286929 2 0.470307 12.797698 3 1.024075 27.866487 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= 1.024075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451542 12.287080 2 0.470312 12.797850 3 1.023996 27.864343 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.257510935832130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8314 % Double Excitation Contribution (+/-): 0.3672 % / 0.8013 % ||T1||/||T2|| : 9.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.697783 | | 3 7 | 1 1 | 184 | | 0.697783 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.024666 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.024781 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.030324 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.024781 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.030324 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.024666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7311 % Double Excitation Contribution (+/-): 0.3240 % / 0.9448 % ||T1||/||T2|| : 8.8211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.700025 | | 3 7 | 1 1 | 184 | | 0.700025 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.029658 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.030706 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.029658 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.030706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.5608 % Double Excitation Contribution (+/-): 0.2943 % / 59.1449 % ||T1||/||T2|| : 0.8261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.623529 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.521638 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.521638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.127375 Printed all double excitations greater than 0.154194 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= 0.470312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450310 12.253564 2 0.469174 12.766881 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= 0.469174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450306 12.253459 2 0.469170 12.766775 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.812336356075122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8915 % Double Excitation Contribution (+/-): 0.3470 % / 0.7615 % ||T1||/||T2|| : 9.4454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.697993 | | 3 7 | 1 1 | 184 | | 0.697993 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.023296 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.023442 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.028978 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.023442 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.028978 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.023296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7964 % Double Excitation Contribution (+/-): 0.3067 % / 0.8969 % ||T1||/||T2|| : 9.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.700259 | | 3 7 | 1 1 | 184 | | 0.700259 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.028209 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.029307 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.028209 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.029307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021942 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450277 12.252673 Converged root to diff. 0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.831229257197890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8931 % Double Excitation Contribution (+/-): 0.3465 % / 0.7604 % ||T1||/||T2|| : 9.4523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.698000 | | 3 7 | 1 1 | 184 | | 0.698000 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.023266 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.023411 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.028945 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.023411 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.028945 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.023266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021042 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.175344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4363580968 11.8739078255 2 0.5884270454 16.0119144122 3 1.0183594400 27.7109699868 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.845148633007653 @@ 6 2 -197.693079684411259 @@ 6 3 -197.263147289781728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8395 % Double Excitation Contribution : 4.1605 % ||T1||/||T2|| : 4.7996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.957772 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.048235 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.073936 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.093805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4097 % Double Excitation Contribution : 4.5903 % ||T1||/||T2|| : 4.5591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.954779 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.100187 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.045608 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.082413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2177 % Double Excitation Contribution : 99.7823 % ||T1||/||T2|| : 0.0467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.017484 | | 1 6 | 3 1 | 114 | | -0.015667 | | 1 6 | 4 1 | 115 | | 0.010343 | | 2 5 | 1 2 | 97 | | 0.012631 | | 4 7 | 1 1 | 139 | | -0.015667 | | 5 2 | 1 1 | 46 | | -0.032813 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.380440 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.314227 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.822862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.009331 Printed all double excitations greater than 0.199782 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.018359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436000 11.864168 2 0.588081 16.002508 3 1.034765 28.157396 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.034765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436036 11.865151 2 0.588116 16.003448 3 1.033156 28.113613 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.033156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436032 11.865031 2 0.588111 16.003320 3 1.033310 28.117801 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.033310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436032 11.865042 2 0.588112 16.003332 3 1.033296 28.117410 Converged root to diff. 0.000014 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.248210875805597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9039 % Double Excitation Contribution : 4.0961 % ||T1||/||T2|| : 4.8387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.958062 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.047794 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.072606 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.092494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4921 % Double Excitation Contribution : 4.5079 % ||T1||/||T2|| : 4.6025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.955154 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.098803 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.045149 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.080996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1702 % Double Excitation Contribution : 99.8298 % ||T1||/||T2|| : 0.0413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.014210 | | 1 6 | 3 1 | 114 | | -0.015610 | | 1 6 | 4 1 | 115 | | 0.010146 | | 2 5 | 1 2 | 97 | | 0.014999 | | 4 7 | 1 1 | 139 | | -0.015610 | | 5 2 | 1 1 | 46 | | -0.025569 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.408029 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.277760 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.819459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.008252 Printed all double excitations greater than 0.199830 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435261 11.844042 2 0.587343 15.982418 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= 0.587343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435259 11.844001 2 0.587341 15.982372 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.694165366231658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0627 % Double Excitation Contribution : 3.9373 % ||T1||/||T2|| : 4.9394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.958780 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.046660 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.069376 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.089257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196023 Printed all double excitations greater than 0.039685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6933 % Double Excitation Contribution : 4.3067 % ||T1||/||T2|| : 4.7138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.956071 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.095359 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.043962 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.077507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195646 Printed all double excitations greater than 0.041505 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.435259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435058 11.838541 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.435058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435058 11.838531 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.846448716807259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1056 % Double Excitation Contribution : 3.8944 % ||T1||/||T2|| : 4.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.958990 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.046344 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.068513 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.088383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196067 Printed all double excitations greater than 0.039469 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.128954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4214475688 11.4681717186 2 0.5857432763 15.9388853407 3 1.0073989066 27.4127186999 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.860059161036588 @@ 6 2 -197.695763453487444 @@ 6 3 -197.274107823233152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7359 % Double Excitation Contribution (+/-): 0.3439 % / 0.9201 % ||T1||/||T2|| : 8.8380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.975363 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.030561 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.037657 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.042690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5300 % Double Excitation Contribution (+/-): 0.3989 % / 1.0711 % ||T1||/||T2|| : 8.1870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.974670 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.047298 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.035385 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.041888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4935 % Double Excitation Contribution (+/-): 2.8461 % / 96.6605 % ||T1||/||T2|| : 0.0704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.015544 | | 1 6 | 2 1 | 113 | | -0.029476 | | 1 6 | 3 1 | 114 | | 0.034432 | | 4 7 | 1 1 | 139 | | 0.034432 | | 5 2 | 1 1 | 46 | | -0.035493 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.536216 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.747983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.014049 Printed all double excitations greater than 0.199506 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.007399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421144 11.459908 2 0.585451 15.930928 3 1.018891 27.725427 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.018891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421169 11.460589 2 0.585475 15.931587 3 1.017852 27.697175 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.017852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421164 11.460457 2 0.585470 15.931439 3 1.017946 27.699728 Converged root to diff. -0.000094 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.263560442756869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7519 % Double Excitation Contribution (+/-): 0.3395 % / 0.9087 % ||T1||/||T2|| : 8.8950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.975433 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.030065 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.037162 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.042189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5520 % Double Excitation Contribution (+/-): 0.3923 % / 1.0557 % ||T1||/||T2|| : 8.2499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.974763 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.046757 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.034837 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.041345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5179 % Double Excitation Contribution (+/-): 3.0872 % / 96.3949 % ||T1||/||T2|| : 0.0721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.014443 | | 1 6 | 2 1 | 113 | | -0.028310 | | 1 6 | 3 1 | 114 | | 0.036882 | | 4 7 | 1 1 | 139 | | 0.036882 | | 5 2 | 1 1 | 46 | | -0.035055 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.527902 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.749069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9191 Printed all single excitations greater than 0.014392 Printed all double excitations greater than 0.199481 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= 0.585470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420319 11.437466 2 0.584649 15.909102 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= 0.584649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420316 11.437389 2 0.584646 15.909014 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.696861207898820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8011 % Double Excitation Contribution (+/-): 0.3258 % / 0.8731 % ||T1||/||T2|| : 9.0780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.975652 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.028589 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.035645 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.040660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6193 % Double Excitation Contribution (+/-): 0.3725 % / 1.0082 % ||T1||/||T2|| : 8.4515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.975046 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.045076 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.033175 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.039660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023501 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420072 11.430748 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420071 11.430727 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.861435231090979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8160 % Double Excitation Contribution (+/-): 0.3217 % / 0.8624 % ||T1||/||T2|| : 9.1355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.975724 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.028145 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.035188 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.040195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021763 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.175344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4363580968 11.8739078255 2 0.5884270454 16.0119144122 3 1.0183594400 27.7109699868 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.845148633007597 @@ 7 2 -197.693079684411231 @@ 7 3 -197.263147289781926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8395 % Double Excitation Contribution : 4.1605 % ||T1||/||T2|| : 4.7996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.957772 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.073936 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.048235 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.093805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4097 % Double Excitation Contribution : 4.5903 % ||T1||/||T2|| : 4.5591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.954779 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.045608 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.082413 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.100187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2177 % Double Excitation Contribution : 99.7823 % ||T1||/||T2|| : 0.0467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.017484 | | 1 7 | 3 1 | 122 | | 0.015667 | | 1 7 | 4 1 | 123 | | 0.010343 | | 3 5 | 1 2 | 97 | | 0.012631 | | 4 6 | 1 1 | 112 | | -0.015667 | | 5 3 | 1 1 | 54 | | -0.032813 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.314227 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.380440 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.822862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.009331 Printed all double excitations greater than 0.199782 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.018359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436000 11.864168 2 0.588081 16.002508 3 1.034765 28.157396 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.034765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436036 11.865151 2 0.588116 16.003448 3 1.033156 28.113613 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.033156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436032 11.865031 2 0.588111 16.003320 3 1.033310 28.117801 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.033310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436032 11.865042 2 0.588112 16.003332 3 1.033296 28.117410 Converged root to diff. 0.000014 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.248210875805853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9039 % Double Excitation Contribution : 4.0961 % ||T1||/||T2|| : 4.8387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.958062 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.072606 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.047794 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.092494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4921 % Double Excitation Contribution : 4.5079 % ||T1||/||T2|| : 4.6025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.955154 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.045149 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.080996 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.098803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1702 % Double Excitation Contribution : 99.8298 % ||T1||/||T2|| : 0.0413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.014210 | | 1 7 | 3 1 | 122 | | 0.015610 | | 1 7 | 4 1 | 123 | | 0.010146 | | 3 5 | 1 2 | 97 | | 0.014999 | | 4 6 | 1 1 | 112 | | -0.015610 | | 5 3 | 1 1 | 54 | | -0.025569 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.277760 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.408029 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.819459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.008252 Printed all double excitations greater than 0.199830 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435261 11.844042 2 0.587343 15.982418 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= 0.587343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435259 11.844001 2 0.587341 15.982372 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.694165366231601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0627 % Double Excitation Contribution : 3.9373 % ||T1||/||T2|| : 4.9394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.958780 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.069376 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.046660 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.089257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196023 Printed all double excitations greater than 0.039685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6933 % Double Excitation Contribution : 4.3067 % ||T1||/||T2|| : 4.7138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.956071 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.043962 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.077507 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.095359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195646 Printed all double excitations greater than 0.041505 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.435259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435058 11.838541 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.435058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435058 11.838531 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.846448716807231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1056 % Double Excitation Contribution : 3.8944 % ||T1||/||T2|| : 4.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.958990 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.068513 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.046344 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.088383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196067 Printed all double excitations greater than 0.039469 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.128954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4214475688 11.4681717186 2 0.5857432763 15.9388853407 3 1.0073989066 27.4127186999 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.860059161036531 @@ 7 2 -197.695763453487388 @@ 7 3 -197.274107823233351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7359 % Double Excitation Contribution (+/-): 0.3439 % / 0.9201 % ||T1||/||T2|| : 8.8380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.975363 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.030561 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.037657 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.042690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5300 % Double Excitation Contribution (+/-): 0.3989 % / 1.0711 % ||T1||/||T2|| : 8.1870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.974670 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.035385 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.041888 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.047298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4935 % Double Excitation Contribution (+/-): 2.8461 % / 96.6605 % ||T1||/||T2|| : 0.0704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.015544 | | 1 7 | 2 1 | 121 | | -0.029476 | | 1 7 | 3 1 | 122 | | -0.034432 | | 4 6 | 1 1 | 112 | | 0.034432 | | 5 3 | 1 1 | 54 | | -0.035493 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.536216 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.747983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.014049 Printed all double excitations greater than 0.199506 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.007399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421144 11.459908 2 0.585451 15.930928 3 1.018891 27.725427 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.018891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421169 11.460589 2 0.585475 15.931587 3 1.017852 27.697175 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.017852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421164 11.460457 2 0.585470 15.931439 3 1.017946 27.699728 Converged root to diff. -0.000094 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.263560442756898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7519 % Double Excitation Contribution (+/-): 0.3395 % / 0.9087 % ||T1||/||T2|| : 8.8950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.975433 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.030065 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.037162 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.042189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5520 % Double Excitation Contribution (+/-): 0.3923 % / 1.0557 % ||T1||/||T2|| : 8.2499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.974763 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.034837 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.041345 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.046757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5179 % Double Excitation Contribution (+/-): 3.0872 % / 96.3949 % ||T1||/||T2|| : 0.0721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.014443 | | 1 7 | 2 1 | 121 | | -0.028310 | | 1 7 | 3 1 | 122 | | -0.036882 | | 4 6 | 1 1 | 112 | | 0.036882 | | 5 3 | 1 1 | 54 | | -0.035055 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.527902 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.749069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9191 Printed all single excitations greater than 0.014392 Printed all double excitations greater than 0.199481 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= 0.585470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420319 11.437466 2 0.584649 15.909102 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= 0.584649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420316 11.437389 2 0.584646 15.909014 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.696861207898763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8011 % Double Excitation Contribution (+/-): 0.3258 % / 0.8731 % ||T1||/||T2|| : 9.0780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.975652 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.028589 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.035645 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.040660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6193 % Double Excitation Contribution (+/-): 0.3725 % / 1.0082 % ||T1||/||T2|| : 8.4515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.975046 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.033175 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.039660 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.045076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023501 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420072 11.430748 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420071 11.430727 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.861435231090923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8160 % Double Excitation Contribution (+/-): 0.3217 % / 0.8624 % ||T1||/||T2|| : 9.1355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.975724 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.028145 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.035188 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.040195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021763 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.292540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4795185781 13.0483642634 2 0.4845638476 13.1856530310 3 0.9328204536 25.3833357606 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.801988151763453 @@ 8 2 -197.796942882231377 @@ 8 3 -197.348686276265312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7674 % Double Excitation Contribution : 4.2326 % ||T1||/||T2|| : 4.7567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690202 | | 3 6 | 1 1 | 71 | | 0.690171 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.067830 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.059988 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.059992 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.067832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9104 % Double Excitation Contribution : 4.0896 % ||T1||/||T2|| : 4.8428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.690583 | | 3 6 | 1 1 | 71 | | 0.690618 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.067947 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.057891 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.057889 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.067942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195868 Printed all double excitations greater than 0.040445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0078 % Double Excitation Contribution : 99.9922 % ||T1||/||T2|| : 0.0088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.005397 | | 2 7 | 3 1 | 88 | | -0.002249 | | 3 6 | 1 1 | 71 | | 0.005398 | | 3 6 | 3 1 | 73 | | 0.002257 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.688372 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.688361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.932820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478611 13.023669 2 0.483623 13.160065 3 0.972936 26.474944 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.972936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478699 13.026059 2 0.483714 13.162533 3 0.969041 26.368950 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.969041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478688 13.025766 2 0.483703 13.162226 3 0.969424 26.379374 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.969424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478689 13.025794 2 0.483704 13.162256 3 0.969387 26.378352 Converged root to diff. 0.000038 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.312120103668434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9251 % Double Excitation Contribution : 4.0749 % ||T1||/||T2|| : 4.8519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690756 | | 3 6 | 1 1 | 71 | | 0.690756 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.065562 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.057710 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.057710 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.065562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0657 % Double Excitation Contribution : 3.9343 % ||T1||/||T2|| : 4.9414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.691161 | | 3 6 | 1 1 | 71 | | 0.691161 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.065661 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.055599 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.055599 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.065661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0054 % Double Excitation Contribution : 99.9946 % ||T1||/||T2|| : 0.0074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.004012 | | 2 7 | 3 1 | 88 | | -0.002317 | | 3 6 | 1 1 | 71 | | 0.004012 | | 3 6 | 3 1 | 73 | | 0.002317 | | 6 3 | 1 1 | 40 | | -0.002048 | | 7 2 | 1 1 | 25 | | 0.002048 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.686478 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.686478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199995 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= 0.483704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477827 13.002331 2 0.482809 13.137911 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= 0.482809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477825 13.002283 2 0.482808 13.137861 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.798699224450843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0947 % Double Excitation Contribution : 3.9053 % ||T1||/||T2|| : 4.9605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.691371 | | 3 6 | 1 1 | 71 | | 0.691371 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.063126 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.055284 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.055284 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.063126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2325 % Double Excitation Contribution : 3.7675 % ||T1||/||T2|| : 5.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.691765 | | 3 6 | 1 1 | 71 | | 0.691765 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.063204 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.053165 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.053165 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.063204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196196 Printed all double excitations greater than 0.038820 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.477825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477815 13.002013 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.803691547540012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0947 % Double Excitation Contribution : 3.9053 % ||T1||/||T2|| : 4.9605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.691371 | | 3 6 | 1 1 | 71 | | 0.691371 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.063126 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.055284 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.055284 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.063126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039523 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.267069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4710111878 12.8168663984 2 0.4860373386 13.2257487599 3 0.9631639093 26.2090231940 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.810495542022011 @@ 8 2 -197.795469391262856 @@ 8 3 -197.318342820488340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6903 % Double Excitation Contribution (+/-): 0.3350 % / 0.9747 % ||T1||/||T2|| : 8.6806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.699878 | | 3 6 | 1 1 | 71 | | 0.699878 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.032670 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.029447 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.029447 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.032670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6081 % Double Excitation Contribution (+/-): 0.3588 % / 1.0331 % ||T1||/||T2|| : 8.4169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.700299 | | 3 6 | 1 1 | 71 | | 0.700299 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.032830 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.030551 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.030551 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.032830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0029 % Double Excitation Contribution (+/-): 0.0397 % / 99.9574 % ||T1||/||T2|| : 0.0054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.001568 | | 2 7 | 3 1 | 88 | | -0.001556 | | 3 6 | 1 1 | 71 | | -0.001568 | | 3 6 | 3 1 | 73 | | -0.001556 | | 6 3 | 1 1 | 40 | | -0.002926 | | 7 2 | 1 1 | 25 | | -0.002926 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.684833 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.684833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.001070 Printed all double excitations greater than 0.199997 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.963164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470150 12.793426 2 0.485233 13.203873 3 0.992227 26.999883 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.992227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470224 12.795459 2 0.485303 13.205769 3 0.989748 26.932426 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.989748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470212 12.795131 2 0.485291 13.205440 3 0.989962 26.938237 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.989962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470213 12.795160 2 0.485292 13.205468 3 0.989944 26.937737 Converged root to diff. 0.000018 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.291563097955645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7358 % Double Excitation Contribution (+/-): 0.3228 % / 0.9414 % ||T1||/||T2|| : 8.8375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700040 | | 3 6 | 1 1 | 71 | | 0.700040 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.031694 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.028455 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.028455 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.031694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6570 % Double Excitation Contribution (+/-): 0.3455 % / 0.9975 % ||T1||/||T2|| : 8.5710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.700473 | | 3 6 | 1 1 | 71 | | 0.700473 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.031821 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.029532 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.029532 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.031821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0029 % Double Excitation Contribution (+/-): 0.0432 % / 99.9539 % ||T1||/||T2|| : 0.0054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 3 1 | 88 | | -0.001594 | | 3 6 | 3 1 | 73 | | -0.001594 | | 6 3 | 1 1 | 40 | | -0.003184 | | 7 2 | 1 1 | 25 | | -0.003184 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.683327 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.683327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.001081 Printed all double excitations greater than 0.199997 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= 0.485292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469195 12.767441 2 0.484347 13.179755 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= 0.484347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469192 12.767352 2 0.484344 13.179665 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.797162925179776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7949 % Double Excitation Contribution (+/-): 0.3071 % / 0.8979 % ||T1||/||T2|| : 9.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700254 | | 3 6 | 1 1 | 71 | | 0.700254 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.030414 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.027166 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.027166 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.030414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7207 % Double Excitation Contribution (+/-): 0.3284 % / 0.9509 % ||T1||/||T2|| : 8.7844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.700702 | | 3 6 | 1 1 | 71 | | 0.700702 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.030505 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.028211 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.028211 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.030505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022621 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.469192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469174 12.766877 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.812332607979926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7964 % Double Excitation Contribution (+/-): 0.3067 % / 0.8969 % ||T1||/||T2|| : 9.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700259 | | 3 6 | 1 1 | 71 | | 0.700259 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.030386 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.027139 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.027139 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.030386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021942 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.6589729126 Total MP2 energy: -198.2654153951 Total CC2 energy: -198.2674982303 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7036971 | 19.14857 | 154443.671 | 97.48 | | ^1Ag | 2 | 0.7816643 | 21.27017 | 171555.492 | 96.49 | | ^1Ag | 3 | 1.1019102 | 29.98450 | 241841.334 | 96.33 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6678315 | 18.17262 | 146572.073 | 99.17 | | ^3Ag | 2 | 0.6883466 | 18.73086 | 151074.608 | 99.05 | | ^3Ag | 3 | 1.0381646 | 28.24990 | 227850.789 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4290323 | 11.67456 | 94161.713 | 96.28 | | ^1B3u | 2 | 1.0129328 | 27.56330 | 222313.045 | 96.68 | | ^1B3u | 3 | 1.1130134 | 30.28663 | 244278.199 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4164236 | 11.33146 | 91394.407 | 98.75 | | ^3B3u | 2 | 0.9869440 | 26.85611 | 216609.166 | 99.00 | | ^3B3u | 3 | 1.1033299 | 30.02313 | 242152.915 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4290323 | 11.67456 | 94161.713 | 96.28 | | ^1B2u | 2 | 1.0129328 | 27.56330 | 222313.045 | 96.68 | | ^1B2u | 3 | 1.1130134 | 30.28663 | 244278.199 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4164236 | 11.33146 | 91394.407 | 98.75 | | ^3B2u | 2 | 0.9869440 | 26.85611 | 216609.166 | 99.00 | | ^3B2u | 3 | 1.1033299 | 30.02313 | 242152.915 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7026738 | 19.12073 | 154219.078 | 97.07 | | ^1B1g | 2 | 0.7036970 | 19.14857 | 154443.642 | 96.83 | | ^1B1g | 3 | 1.2417202 | 33.78892 | 272526.073 | 94.55 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6883468 | 18.73087 | 151074.663 | 99.05 | | ^3B1g | 2 | 0.7028564 | 19.12570 | 154259.148 | 98.96 | | ^3B1g | 3 | 1.2341871 | 33.58394 | 270872.762 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4711667 | 12.82110 | 103409.126 | 96.90 | | ^1B1u | 2 | 0.4918125 | 13.38290 | 107940.357 | 96.59 | | ^1B1u | 3 | 1.0537407 | 28.67374 | 231269.343 | 95.79 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4437356 | 12.07466 | 97388.704 | 99.05 | | ^3B1u | 2 | 0.4621307 | 12.57522 | 101425.962 | 98.97 | | ^3B1u | 3 | 1.0300179 | 28.02821 | 226062.796 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4295358 | 11.68826 | 94272.202 | 96.93 | | ^1B2g | 2 | 0.5792232 | 15.76146 | 127124.790 | 96.56 | | ^1B2g | 3 | 1.1758709 | 31.99707 | 258073.825 | 97.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4142645 | 11.27271 | 90920.553 | 99.00 | | ^3B2g | 2 | 0.5764746 | 15.68667 | 126521.554 | 98.83 | | ^3B2g | 3 | 1.1310990 | 30.77877 | 248247.543 | 99.30 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4295358 | 11.68826 | 94272.202 | 96.93 | | ^1B3g | 2 | 0.5792232 | 15.76146 | 127124.790 | 96.56 | | ^1B3g | 3 | 1.1758709 | 31.99707 | 258073.825 | 97.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4142645 | 11.27271 | 90920.553 | 99.00 | | ^3B3g | 2 | 0.5764746 | 15.68667 | 126521.554 | 98.83 | | ^3B3g | 3 | 1.1310990 | 30.77877 | 248247.543 | 99.30 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4711665 | 12.82109 | 103409.102 | 96.90 | | ^1Au | 2 | 0.4757545 | 12.94594 | 104416.043 | 96.98 | | ^1Au | 3 | 1.4752485 | 40.14355 | 323779.608 | 94.51 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4621305 | 12.57521 | 101425.931 | 98.97 | | ^3Au | 2 | 0.4771455 | 12.98379 | 104721.332 | 98.91 | | ^3Au | 3 | 1.4672377 | 39.92557 | 322021.446 | 98.21 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.5638010821 2 ^1Ag -197.4858338888 3 ^1Ag -197.1655880243 1 ^3Ag -197.5996667230 2 ^3Ag -197.5791516607 3 ^3Ag -197.2293336392 1 ^1B3u -197.8384658955 2 ^1B3u -197.2545654559 3 ^1B3u -197.1544848484 1 ^3B3u -197.8510746659 2 ^3B3u -197.2805542398 3 ^3B3u -197.1641683561 1 ^1B2u -197.8384658955 2 ^1B2u -197.2545654559 3 ^1B2u -197.1544848484 1 ^3B2u -197.8510746659 2 ^3B2u -197.2805542398 3 ^3B2u -197.1641683561 1 ^1B1g -197.5648244037 2 ^1B1g -197.5638012113 3 ^1B1g -197.0257780672 1 ^3B1g -197.5791514132 2 ^3B1g -197.5646418291 3 ^3B1g -197.0333111057 1 ^1B1u -197.7963315799 2 ^1B1u -197.7756857731 3 ^1B1u -197.2137575596 1 ^3B1u -197.8237626420 2 ^3B1u -197.8053675383 3 ^3B1u -197.2374803350 1 ^1B2g -197.8379624710 2 ^1B2g -197.6882750615 3 ^1B2g -197.0916273533 1 ^3B2g -197.8532337078 2 ^3B2g -197.6910236071 3 ^3B2g -197.1363991899 1 ^1B3g -197.8379624710 2 ^1B3g -197.6882750615 3 ^1B3g -197.0916273533 1 ^3B3g -197.8532337078 2 ^3B3g -197.6910236071 3 ^3B3g -197.1363991899 1 ^1Au -197.7963316875 2 ^1Au -197.7917437279 3 ^1Au -196.7922497762 1 ^3Au -197.8053676823 2 ^3Au -197.7903527273 3 ^3Au -196.8002605485 Total SCF energy: -197.6589729126 Total RSTAR energy: -198.2674982303 Total CCSD energy: -198.2690158591 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7074557 | 19.25085 | 155268.578 | 97.47 | | ^1Ag | 2 | 0.7965026 | 21.67394 | 174812.111 | 96.99 | | ^1Ag | 3 | 1.1098725 | 30.20117 | 243588.859 | 95.57 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6704841 | 18.24480 | 147154.253 | 99.26 | | ^3Ag | 2 | 0.6919485 | 18.82888 | 151865.138 | 99.14 | | ^3Ag | 3 | 1.0422717 | 28.36166 | 228752.204 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4399334 | 11.97120 | 96554.225 | 96.70 | | ^1B3u | 2 | 1.0186950 | 27.72010 | 223577.707 | 96.59 | | ^1B3u | 3 | 1.1188436 | 30.44528 | 245557.784 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4263391 | 11.60128 | 93570.613 | 98.97 | | ^3B3u | 2 | 0.9915122 | 26.98042 | 217611.771 | 99.08 | | ^3B3u | 3 | 1.1083066 | 30.15856 | 243245.188 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4399334 | 11.97120 | 96554.225 | 96.70 | | ^1B2u | 2 | 1.0186950 | 27.72010 | 223577.707 | 96.59 | | ^1B2u | 3 | 1.1188436 | 30.44528 | 245557.784 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4263391 | 11.60128 | 93570.613 | 98.97 | | ^3B2u | 2 | 0.9915122 | 26.98042 | 217611.771 | 99.08 | | ^3B2u | 3 | 1.1083066 | 30.15856 | 243245.188 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7067329 | 19.23118 | 155109.942 | 97.11 | | ^1B1g | 2 | 0.7074565 | 19.25087 | 155268.750 | 96.82 | | ^1B1g | 3 | 1.2171246 | 33.11965 | 267127.978 | 12.94 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6919510 | 18.82894 | 151865.686 | 99.14 | | ^3B1g | 2 | 0.7066076 | 19.22777 | 155082.433 | 99.04 | | ^3B1g | 3 | 1.2384557 | 33.70009 | 271809.600 | 97.26 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4764931 | 12.96604 | 104578.157 | 96.98 | | ^1B1u | 2 | 0.4992707 | 13.58585 | 109577.261 | 96.79 | | ^1B1u | 3 | 1.0660209 | 29.00790 | 233964.542 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4477383 | 12.18358 | 98267.195 | 99.15 | | ^3B1u | 2 | 0.4672189 | 12.71367 | 102542.694 | 99.08 | | ^3B1u | 3 | 1.0390778 | 28.27474 | 228051.212 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4344575 | 11.82219 | 95352.392 | 96.96 | | ^1B2g | 2 | 0.5864751 | 15.95880 | 128716.409 | 96.78 | | ^1B2g | 3 | 1.1753439 | 31.98274 | 257958.177 | 96.58 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4186992 | 11.39338 | 91893.843 | 99.09 | | ^3B2g | 2 | 0.5831213 | 15.86754 | 127980.330 | 98.98 | | ^3B2g | 3 | 1.1289538 | 30.72040 | 247776.718 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4344575 | 11.82219 | 95352.392 | 96.96 | | ^1B3g | 2 | 0.5864751 | 15.95880 | 128716.409 | 96.78 | | ^1B3g | 3 | 1.1753439 | 31.98274 | 257958.177 | 96.58 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4186992 | 11.39338 | 91893.843 | 99.09 | | ^3B3g | 2 | 0.5831213 | 15.86754 | 127980.330 | 98.98 | | ^3B3g | 3 | 1.1289538 | 30.72040 | 247776.718 | 99.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4764933 | 12.96604 | 104578.194 | 96.98 | | ^1Au | 2 | 0.4813370 | 13.09784 | 105641.250 | 97.10 | | ^1Au | 3 | 1.2925401 | 35.17181 | 283679.764 | 0.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4672182 | 12.71365 | 102542.539 | 99.08 | | ^3Au | 2 | 0.4827461 | 13.13619 | 105950.512 | 99.03 | | ^3Au | 3 | 1.2670686 | 34.47869 | 278089.420 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.5615601547 2 ^1Ag -197.4725132691 3 ^1Ag -197.1591433432 1 ^3Ag -197.5985317435 2 ^3Ag -197.5770673714 3 ^3Ag -197.2267441169 1 ^1B3u -197.8290824358 2 ^1B3u -197.2503208601 3 ^1B3u -197.1501722611 1 ^3B3u -197.8426767732 2 ^3B3u -197.2775036673 3 ^3B3u -197.1607092249 1 ^1B2u -197.8290824358 2 ^1B2u -197.2503208601 3 ^1B2u -197.1501722611 1 ^3B2u -197.8426767732 2 ^3B2u -197.2775036673 3 ^3B2u -197.1607092249 1 ^1B1g -197.5622829552 2 ^1B1g -197.5615593712 3 ^1B1g -197.0518912239 1 ^3B1g -197.5770648731 2 ^3B1g -197.5624082951 3 ^3B1g -197.0305601844 1 ^1B1u -197.7925227092 2 ^1B1u -197.7697451188 3 ^1B1u -197.2029949591 1 ^3B1u -197.8212775681 2 ^3B1u -197.8017969614 3 ^3B1u -197.2299380726 1 ^1B2g -197.8345583914 2 ^1B2g -197.6825407430 3 ^1B2g -197.0936719109 1 ^3B2g -197.8503166982 2 ^3B2g -197.6858945651 3 ^3B2g -197.1400620555 1 ^1B3g -197.8345583914 2 ^1B3g -197.6825407430 3 ^1B3g -197.0936719109 1 ^3B3g -197.8503166982 2 ^3B3g -197.6858945651 3 ^3B3g -197.1400620555 1 ^1Au -197.7925225441 2 ^1Au -197.7876789022 3 ^1Au -196.9764757383 1 ^3Au -197.8017976709 2 ^3Au -197.7862698029 3 ^3Au -197.0019472214 Total SCF energy: -197.6589729126 Total RSTAR energy: -198.2690158591 Total CC3 energy: -198.2815067298 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7084861 | 19.27889 | 155494.724 | 96.83 | | ^1Ag | 2 | 0.7958727 | 21.65680 | 174673.873 | 95.82 | | ^1Ag | 3 | 1.0044481 | 27.33242 | 220450.877 | 3.45 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6733920 | 18.32393 | 147792.452 | 99.06 | | ^3Ag | 2 | 0.6939418 | 18.88312 | 152302.627 | 98.89 | | ^3Ag | 3 | 1.0421460 | 28.35824 | 228724.614 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4408054 | 11.99493 | 96745.602 | 95.55 | | ^1B3u | 2 | 0.9875166 | 26.87169 | 216734.851 | 0.92 | | ^1B3u | 3 | 1.0175343 | 27.68852 | 223322.972 | 93.60 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4279933 | 11.64629 | 93933.680 | 98.59 | | ^3B3u | 2 | 0.9703815 | 26.40542 | 212974.120 | 0.82 | | ^3B3u | 3 | 0.9909111 | 26.96406 | 217479.847 | 95.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4408054 | 11.99493 | 96745.602 | 95.55 | | ^1B2u | 2 | 0.9875166 | 26.87169 | 216734.851 | 0.92 | | ^1B2u | 3 | 1.0175343 | 27.68852 | 223322.972 | 93.60 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4279933 | 11.64629 | 93933.680 | 98.59 | | ^3B2u | 2 | 0.9703815 | 26.40542 | 212974.120 | 0.82 | | ^3B2u | 3 | 0.9909111 | 26.96406 | 217479.847 | 95.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7082034 | 19.27120 | 155432.682 | 96.26 | | ^1B1g | 2 | 0.7084856 | 19.27888 | 155494.624 | 95.90 | | ^1B1g | 3 | 0.9701084 | 26.39799 | 212914.187 | 0.13 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6939462 | 18.88324 | 152303.591 | 98.89 | | ^3B1g | 2 | 0.7081352 | 19.26934 | 155417.708 | 98.77 | | ^3B1g | 3 | 0.9240474 | 25.14461 | 202804.958 | 0.08 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4778216 | 13.00219 | 104869.729 | 96.10 | | ^1B1u | 2 | 0.5001197 | 13.60895 | 109763.586 | 95.77 | | ^1B1u | 3 | 1.0447900 | 28.43018 | 229304.895 | 22.40 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4502775 | 12.25267 | 98824.481 | 98.89 | | ^3B1u | 2 | 0.4691704 | 12.76678 | 102970.994 | 98.80 | | ^3B1u | 3 | 1.0239958 | 27.86434 | 224741.097 | 40.56 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4350580 | 11.83853 | 95484.196 | 96.11 | | ^1B2g | 2 | 0.5873414 | 15.98237 | 128906.528 | 95.69 | | ^1B2g | 3 | 1.0332959 | 28.11741 | 226782.225 | 0.17 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4200715 | 11.43073 | 92195.036 | 98.82 | | ^3B2g | 2 | 0.5846455 | 15.90901 | 128314.859 | 98.62 | | ^3B2g | 3 | 1.0179463 | 27.69973 | 223413.384 | 0.52 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4350580 | 11.83853 | 95484.196 | 96.11 | | ^1B3g | 2 | 0.5873414 | 15.98237 | 128906.528 | 95.69 | | ^1B3g | 3 | 1.0332959 | 28.11741 | 226782.225 | 0.17 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4200715 | 11.43073 | 92195.036 | 98.82 | | ^3B3g | 2 | 0.5846455 | 15.90901 | 128314.859 | 98.62 | | ^3B3g | 3 | 1.0179463 | 27.69973 | 223413.384 | 0.52 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4778152 | 13.00201 | 104868.310 | 96.09 | | ^1Au | 2 | 0.4828075 | 13.13786 | 105963.998 | 96.23 | | ^1Au | 3 | 0.9693866 | 26.37835 | 212755.770 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4691741 | 12.76688 | 102971.816 | 98.80 | | ^3Au | 2 | 0.4843438 | 13.17967 | 106301.177 | 98.72 | | ^3Au | 3 | 0.9899436 | 26.93774 | 217267.512 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.5730206289 2 ^1Ag -197.4856339957 3 ^1Ag -197.2770586177 1 ^3Ag -197.6081147634 2 ^3Ag -197.5875648966 3 ^3Ag -197.2393606996 1 ^1B3u -197.8407013311 2 ^1B3u -197.2939900806 3 ^1B3u -197.2639723905 1 ^3B3u -197.8535133904 2 ^3B3u -197.3111252284 3 ^3B3u -197.2905956251 1 ^1B2u -197.8407013311 2 ^1B2u -197.2939900806 3 ^1B2u -197.2639723905 1 ^3B2u -197.8535133904 2 ^3B2u -197.3111252284 3 ^3B2u -197.2905956251 1 ^1B1g -197.5733033128 2 ^1B1g -197.5730210851 3 ^1B1g -197.3113983048 1 ^3B1g -197.5875605021 2 ^3B1g -197.5733715430 3 ^3B1g -197.3574593399 1 ^1B1u -197.8036850825 2 ^1B1u -197.7813870269 3 ^1B1u -197.2367167431 1 ^3B1u -197.8312292572 2 ^3B1u -197.8123363561 3 ^3B1u -197.2575109358 1 ^1B2g -197.8464487168 2 ^1B2g -197.6941653662 3 ^1B2g -197.2482108758 1 ^3B2g -197.8614352311 2 ^3B2g -197.6968612079 3 ^3B2g -197.2635604428 1 ^1B3g -197.8464487168 2 ^1B3g -197.6941653662 3 ^1B3g -197.2482108758 1 ^3B3g -197.8614352311 2 ^3B3g -197.6968612079 3 ^3B3g -197.2635604428 1 ^1Au -197.8036915475 2 ^1Au -197.7986992245 3 ^1Au -197.3121201037 1 ^3Au -197.8123326080 2 ^3Au -197.7971629252 3 ^3Au -197.2915630980 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 237352.676 59468.728 Date and time (Linux) : Thu Jan 23 12:31:43 2020 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 65 hours 55 minutes 56 seconds Total wall time used in DALTON: 16 hours 31 minutes 10 seconds Date and time (Linux) : Thu Jan 23 12:31:43 2020 Host name : nazare073.cluster