************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:01:04 2020 Host name : nazare013.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 1.800 ******************************************************************* *********** 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 0.90000000 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 0.9000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000 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: 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.618553 0.000000 1.000000 0.000000 IC 8.618553 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 58638.50 MHz ( 1.955970 cm-1) @ Nuclear repulsion energy : 45.000000000000 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 2.34 seconds Total CPU time used in HERMIT: 2.53 seconds Total wall time used in HERMIT: 0.67 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 -26.413340 -2.104435 -0.721991 Huckel EHT eigenvalues for symmetry : 2 -0.891598 Huckel EHT eigenvalues for symmetry : 3 -0.891598 Huckel EHT eigenvalues for symmetry : 5 -26.409850 -1.326934 -0.393848 Huckel EHT eigenvalues for symmetry : 6 -0.568402 Huckel EHT eigenvalues for symmetry : 7 -0.568402 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:01:04 2020 Host name : nazare013.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -197.912981043 4.47D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986029 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.393265827 1.04D+00 -4.80D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.980452 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.426624708 2.68D-01 -3.34D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989085 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.429519558 6.38D-02 -2.89D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986292 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.429716517 7.19D-03 -1.97D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986869 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.429719064 6.91D-04 -2.55D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986812 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.429719089 7.26D-05 -2.56D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986816 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.429719090 7.93D-06 -3.61D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.986816 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.429719090 5.93D-07 -3.92D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.429719089713 5.93D-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 -26.37702784 -2.25831308 -0.95392711 0.46592179 0.61009065 1.33815228 1.84288272 2.03760962 2.76435535 4.17733544 4.76058455 5.10685072 5.15749228 5.52958594 7.31077554 11.04817757 11.22130134 11.68362936 12.03058217 14.50094448 14.84793601 15.28901497 15.59556721 2 B3u -1.02662281 0.52463420 1.68341719 2.06009030 4.14100108 4.38251665 5.10082556 5.92984929 11.08235306 11.97098245 14.44581221 14.99901451 15.05392379 16.73400657 31.43645153 33.91761033 3 B2u -1.02662281 0.52463420 1.68341719 2.06009030 4.14100108 4.38251665 5.10082556 5.92984929 11.08235306 11.97098245 14.44581221 14.99901451 15.05392379 16.73400657 31.43645153 33.91761033 4 B1g 1.33815228 4.17733544 5.15749228 11.22130134 11.68362936 14.84793601 15.28901497 31.12857262 5 B1u -26.37545747 -1.32171887 0.40499243 0.93192594 1.05620830 1.89596849 1.92491329 2.56120639 3.91908229 4.98600589 5.37931671 5.52119703 5.87496510 6.77367968 8.87205311 11.41615942 12.06724211 13.39761967 14.44619675 15.36947627 15.60080278 15.67935824 6 B2g -0.49662765 0.68934967 2.17456580 2.62979546 4.83835195 5.05737022 5.59558851 7.62035851 12.99599751 13.44026032 14.56929791 15.30513301 15.58932097 19.08845454 31.69469532 35.09348789 7 B3g -0.49662765 0.68934967 2.17456580 2.62979546 4.83835195 5.05737022 5.59558851 7.62035851 12.99599751 13.44026032 14.56929791 15.30513301 15.58932097 19.08845454 31.69469532 35.09348789 8 Au 1.89596849 5.37931671 5.87496510 12.06724211 14.44619675 15.60080278 15.67935824 31.48577002 E(LUMO) : 0.40499243 au (symmetry 5) - E(HOMO) : -0.49662765 au (symmetry 7) ------------------------------------------ gap : 0.90162008 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.581 0.315 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.429719089713 @ Nuclear repulsion: 45.000000000000 @ Electronic energy: -243.429719089713 @ Final gradient norm: 0.000000593437 Date and time (Linux) : Wed Jan 22 20:01:05 2020 Host name : nazare013.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 -0.0100 0.0025 0.0859 -0.0123 0.0000 0.1569 2 F :s 0.0075 0.6178 0.2572 0.0650 -0.0149 0.0000 0.9012 3 F :s -0.0003 0.0089 -0.0297 -0.8660 0.2319 0.0000 -1.7664 4 F :s -0.0021 -0.0556 0.0475 0.0776 -0.0162 -0.0000 1.6638 5 F :s -0.0025 -0.1024 0.1961 3.0159 -0.3453 0.0000 2.8058 6 F :pz -0.0103 -0.2876 0.6662 -0.1627 -0.1355 -0.0000 -0.1910 7 F :pz 0.0053 -0.0115 -0.0026 0.1498 0.3996 0.0000 -0.5615 8 F :pz 0.0054 0.0756 -0.0395 -0.6898 -2.1041 -0.0000 3.0149 9 F :pz 0.0023 0.0597 -0.0707 0.2405 1.5882 0.0000 -1.0393 10 F :dxx -0.0006 -0.0001 0.0016 -0.0309 0.0039 -0.0051 -0.0579 11 F :dyy -0.0006 -0.0001 0.0016 -0.0309 0.0039 0.0051 -0.0579 12 F :dzz -0.0001 0.0034 -0.0035 -0.0326 0.0076 0.0000 -0.0446 13 F :dxx 0.0006 -0.0050 0.0028 -0.0590 0.0084 -0.0250 -0.1334 14 F :dyy 0.0006 -0.0050 0.0028 -0.0590 0.0084 0.0250 -0.1334 15 F :dzz -0.0011 0.0170 -0.0180 -0.0636 0.0517 -0.0000 -0.1505 16 F :dxx -0.0001 0.0000 -0.0101 -0.5705 0.1613 -0.3127 -1.1265 17 F :dyy -0.0001 0.0000 -0.0101 -0.5705 0.1613 0.3127 -1.1265 18 F :dzz 0.0003 0.0114 -0.0281 -0.5758 0.0916 0.0000 -0.6288 19 F :fxxz -0.0002 0.0003 -0.0005 0.0041 0.0115 0.0013 -0.0129 20 F :fyyz -0.0002 0.0003 -0.0005 0.0041 0.0115 -0.0013 -0.0129 21 F :fzzz -0.0002 -0.0018 0.0017 0.0030 0.0102 0.0000 -0.0148 22 F :fxxz -0.0001 -0.0024 -0.0019 0.0678 0.2182 0.0014 -0.2981 23 F :fyyz -0.0001 -0.0024 -0.0019 0.0678 0.2182 -0.0014 -0.2981 24 F :fzzz -0.0003 -0.0076 0.0031 0.0719 0.2278 0.0000 -0.3441 25 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 0.0062 -0.0174 26 F :g500 -0.0003 0.0007 -0.0003 -0.0203 0.0030 -0.0000 -0.0347 27 F :g500 -0.0001 -0.0001 0.0001 -0.0218 0.0077 0.0057 -0.0500 28 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 -0.0062 -0.0174 29 F :g500 -0.0001 -0.0001 0.0001 -0.0218 0.0077 -0.0057 -0.0500 30 F :g500 0.0001 0.0003 -0.0003 -0.0106 0.0014 0.0000 -0.0176 Orbital 8 9 10 11 12 13 1 F :s -0.1622 -0.0544 0.0000 0.2380 -0.3197 -0.0000 2 F :s -0.9582 -0.2692 -0.0000 0.6232 -0.6500 0.0000 3 F :s 1.4593 0.6086 0.0000 -3.7720 4.1415 -0.0000 4 F :s -2.0118 -2.9527 -0.0000 5.7357 -7.1113 0.0000 5 F :s -2.0867 0.4064 -0.0000 2.1097 -1.9889 0.0000 6 F :pz -0.4846 0.1485 0.0000 -0.1564 0.2017 -0.0000 7 F :pz -0.8912 2.0198 -0.0000 -0.3958 -0.5100 0.0000 8 F :pz 4.4323 -7.0454 0.0000 3.9207 3.6002 -0.0000 9 F :pz -0.8221 -0.0048 -0.0000 -0.7103 -0.5311 0.0000 10 F :dxx 0.0494 0.0197 0.0173 -0.0787 0.1456 0.0696 11 F :dyy 0.0494 0.0197 -0.0173 -0.0787 0.1456 -0.0696 12 F :dzz 0.0583 0.0203 -0.0000 -0.1423 0.1152 0.0000 13 F :dxx 0.1028 0.0321 0.0074 -0.2329 0.3320 0.0192 14 F :dyy 0.1028 0.0321 -0.0074 -0.2329 0.3320 -0.0192 15 F :dzz 0.0746 0.0290 0.0000 -0.5157 0.2110 -0.0000 16 F :dxx 0.6703 -0.2186 -0.1271 -1.1729 0.9567 -0.1971 17 F :dyy 0.6703 -0.2186 0.1271 -1.1729 0.9567 0.1971 18 F :dzz 1.0931 1.2602 -0.0000 -0.6500 1.3339 0.0000 19 F :fxxz -0.0235 0.0141 0.0237 -0.0396 -0.0454 -0.0137 20 F :fyyz -0.0235 0.0141 -0.0237 -0.0396 -0.0454 0.0137 21 F :fzzz -0.0198 0.0332 -0.0000 -0.0267 -0.0338 0.0000 22 F :fxxz -0.4475 0.8573 -0.2980 -0.5148 -0.5034 0.1091 23 F :fyyz -0.4475 0.8573 0.2980 -0.5148 -0.5034 -0.1091 24 F :fzzz -0.4939 0.7851 0.0000 -0.5631 -0.5781 0.0000 25 F :g500 0.0189 0.0122 0.0134 -0.0253 0.0539 0.0449 26 F :g500 0.0379 0.0244 0.0000 -0.0506 0.1078 -0.0000 27 F :g500 0.0296 0.0060 0.0097 -0.1071 0.0840 0.0553 28 F :g500 0.0189 0.0122 -0.0134 -0.0253 0.0539 -0.0449 29 F :g500 0.0296 0.0060 -0.0097 -0.1071 0.0840 -0.0553 30 F :g500 0.0187 -0.0028 -0.0000 -0.0519 0.0386 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6737 -0.2705 -0.1287 -0.6979 0.0000 0.3446 0.5492 2 F :px -0.0010 0.4736 0.1740 -1.5910 -0.0000 -0.0588 -1.2666 3 F :px -0.0121 -2.2596 -0.8905 6.8028 0.0000 0.5853 6.8435 4 F :px -0.0659 1.0178 0.1919 -0.6477 -0.0000 -0.1461 -0.6553 5 F :dxz -0.0052 0.0037 -0.0116 0.0031 -0.0000 0.0999 -0.0312 6 F :dxz -0.0158 0.0117 -0.0677 0.0030 0.0000 0.0471 -0.0572 7 F :dxz -0.0176 0.0104 -0.6925 0.0307 -0.0000 -0.4185 0.0997 8 F :fxxx -0.0003 0.0124 0.0022 -0.0320 0.0133 -0.0157 -0.0706 9 F :fxyy -0.0003 0.0124 0.0022 -0.0320 -0.0398 -0.0157 -0.0706 10 F :fxzz 0.0025 0.0101 0.0050 -0.0329 -0.0000 -0.0071 -0.0727 11 F :fxxx -0.0009 0.2389 0.0807 -0.7493 -0.1397 -0.0820 -1.0536 12 F :fxyy -0.0009 0.2389 0.0807 -0.7493 0.4191 -0.0820 -1.0536 13 F :fxzz 0.0055 0.2338 0.0728 -0.7527 -0.0000 -0.3160 -0.9308 14 F :g500 -0.0002 -0.0000 0.0158 0.0008 0.0024 0.0703 -0.0164 15 F :g500 -0.0002 -0.0000 0.0158 0.0008 -0.0073 0.0703 -0.0164 16 F :g500 -0.0013 0.0007 0.0101 0.0021 0.0000 0.0556 -0.0166 Orbital 8 9 10 11 1 F :px 0.0215 -0.0000 -1.3954 4.9783 2 F :px 0.3230 0.0000 0.6258 -2.3764 3 F :px -0.5991 -0.0000 1.5832 -5.4263 4 F :px -0.0168 0.0000 0.2691 -1.0189 5 F :dxz -0.1078 0.0000 0.0581 0.0321 6 F :dxz -0.0066 -0.0000 -0.4876 -0.8412 7 F :dxz 0.5038 0.0000 -0.1476 -0.0508 8 F :fxxx -0.0094 0.0031 -0.0742 0.0079 9 F :fxyy -0.0094 -0.0093 -0.0742 0.0079 10 F :fxzz 0.0453 0.0000 0.1727 0.1580 11 F :fxxx 0.2318 -0.0168 -0.1416 0.5404 12 F :fxyy 0.2318 0.0504 -0.1416 0.5404 13 F :fxzz -0.3772 0.0000 -0.1959 0.4870 14 F :g500 -0.0715 -0.1357 0.2078 0.1362 15 F :g500 -0.0715 0.4070 0.2078 0.1362 16 F :g500 -0.0879 0.0000 -0.0818 0.0811 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6737 -0.2705 -0.1287 -0.6979 0.0000 0.3446 0.5492 2 F :py -0.0010 0.4736 0.1740 -1.5910 -0.0000 -0.0588 -1.2666 3 F :py -0.0121 -2.2596 -0.8905 6.8028 0.0000 0.5853 6.8435 4 F :py -0.0659 1.0178 0.1919 -0.6477 -0.0000 -0.1461 -0.6553 5 F :dyz -0.0052 0.0037 -0.0116 0.0031 0.0000 0.0999 -0.0312 6 F :dyz -0.0158 0.0117 -0.0677 0.0030 0.0000 0.0471 -0.0572 7 F :dyz -0.0176 0.0104 -0.6925 0.0307 -0.0000 -0.4185 0.0997 8 F :fxxy -0.0003 0.0124 0.0022 -0.0320 -0.0398 -0.0157 -0.0706 9 F :fyyy -0.0003 0.0124 0.0022 -0.0320 0.0133 -0.0157 -0.0706 10 F :fyzz 0.0025 0.0101 0.0050 -0.0329 -0.0000 -0.0071 -0.0727 11 F :fxxy -0.0009 0.2389 0.0807 -0.7493 0.4191 -0.0820 -1.0536 12 F :fyyy -0.0009 0.2389 0.0807 -0.7493 -0.1397 -0.0820 -1.0536 13 F :fyzz 0.0055 0.2338 0.0728 -0.7527 -0.0000 -0.3160 -0.9308 14 F :g500 -0.0002 -0.0000 0.0158 0.0008 -0.0073 0.0703 -0.0164 15 F :g500 -0.0002 -0.0000 0.0158 0.0008 0.0024 0.0703 -0.0164 16 F :g500 -0.0013 0.0007 0.0101 0.0021 0.0000 0.0556 -0.0166 Orbital 8 9 10 11 1 F :py 0.0215 -0.0000 -1.3954 4.9783 2 F :py 0.3230 0.0000 0.6258 -2.3764 3 F :py -0.5991 -0.0000 1.5832 -5.4263 4 F :py -0.0168 0.0000 0.2691 -1.0189 5 F :dyz -0.1078 0.0000 0.0581 0.0321 6 F :dyz -0.0066 -0.0000 -0.4876 -0.8412 7 F :dyz 0.5038 0.0000 -0.1476 -0.0508 8 F :fxxy -0.0094 -0.0093 -0.0742 0.0079 9 F :fyyy -0.0094 0.0031 -0.0742 0.0079 10 F :fyzz 0.0453 0.0000 0.1727 0.1580 11 F :fxxy 0.2318 0.0504 -0.1416 0.5404 12 F :fyyy 0.2318 -0.0168 -0.1416 0.5404 13 F :fyzz -0.3772 0.0000 -0.1959 0.4870 14 F :g500 -0.0715 0.4070 0.2078 0.1362 15 F :g500 -0.0715 -0.1357 0.2078 0.1362 16 F :g500 -0.0879 0.0000 -0.0818 0.0811 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0103 0.0346 0.1393 -0.0203 -0.0000 -0.1764 -0.0419 2 F :dxy 0.0500 0.0148 0.0384 -0.1268 0.0000 3.9566 0.6107 3 F :dxy 0.6255 -0.2543 -0.3941 0.0446 0.0000 0.1001 -0.0151 4 F :fxyz -0.0027 0.0474 -0.0275 -0.1428 -0.0000 -0.1176 0.8025 5 F :fxyz -0.0029 -0.5960 0.2182 0.1290 0.0000 0.0337 -0.3214 6 F :g500 -0.0125 0.0268 0.0899 -0.0640 -0.2020 -0.5044 -0.0966 7 F :g500 -0.0125 0.0268 0.0899 -0.0640 0.2020 -0.5044 -0.0966 8 F :g500 -0.0114 0.0195 0.1105 0.4082 -0.0000 -0.4776 0.0179 Orbital 8 1 F :dxy -3.7822 2 F :dxy 15.3124 3 F :dxy -0.4225 5 F :fxyz 0.0172 6 F :g500 -1.6361 7 F :g500 -1.6361 8 F :g500 -1.6295 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7085 -0.0032 -0.0009 -0.0766 -0.0767 0.0000 0.0789 2 F :s 0.0065 0.6647 -0.2505 -0.4291 0.1148 0.0000 0.3331 3 F :s 0.0005 0.0039 0.3112 0.7169 1.3754 -0.0000 0.1004 4 F :s -0.0028 0.0244 -1.4474 2.6040 0.4331 0.0000 -8.1507 5 F :s -0.0030 0.0691 -6.2067 -8.2430 -16.5698 0.0000 -2.2315 6 F :pz -0.0107 0.2503 0.0501 0.6269 -0.4471 0.0000 0.7542 7 F :pz 0.0066 -0.0024 -0.1737 0.2270 -0.0833 0.0000 -1.1586 8 F :pz 0.0047 -0.0502 2.3287 -2.0727 1.6348 -0.0000 11.5904 9 F :pz 0.0027 -0.0376 3.0346 1.4213 4.6602 -0.0000 1.5791 10 F :dxx -0.0005 0.0024 0.0040 0.0208 0.0392 0.0012 -0.0088 11 F :dyy -0.0005 0.0024 0.0040 0.0208 0.0392 -0.0012 -0.0088 12 F :dzz -0.0002 -0.0002 -0.0122 0.0407 0.0159 -0.0000 -0.0757 13 F :dxx 0.0006 0.0012 0.0093 0.0537 0.0947 0.0407 -0.0329 14 F :dyy 0.0006 0.0012 0.0093 0.0537 0.0947 -0.0407 -0.0329 15 F :dzz -0.0008 -0.0028 0.0634 0.0388 0.1277 0.0000 0.1341 16 F :dxx 0.0002 0.0069 0.2245 0.7327 1.2582 0.4850 -0.3098 17 F :dyy 0.0002 0.0069 0.2245 0.7327 1.2582 -0.4850 -0.3098 18 F :dzz 0.0001 -0.0017 -0.5526 1.4531 0.5063 0.0000 -3.6112 19 F :fxxz -0.0003 0.0001 -0.0011 0.0008 -0.0018 0.0024 -0.0118 20 F :fyyz -0.0003 0.0001 -0.0011 0.0008 -0.0018 -0.0024 -0.0118 22 F :fxxz -0.0001 0.0022 -0.1036 0.1015 -0.0771 -0.0139 -0.5769 23 F :fyyz -0.0001 0.0022 -0.1036 0.1015 -0.0771 0.0139 -0.5769 24 F :fzzz 0.0001 0.0032 -0.0037 0.0213 0.0177 0.0000 -0.1948 25 F :g500 -0.0001 0.0004 0.0043 0.0066 0.0157 -0.0098 0.0050 26 F :g500 -0.0002 0.0007 0.0086 0.0133 0.0314 -0.0000 0.0100 27 F :g500 -0.0001 0.0006 -0.0020 0.0198 0.0199 -0.0066 -0.0260 28 F :g500 -0.0001 0.0004 0.0043 0.0066 0.0157 0.0098 0.0050 29 F :g500 -0.0001 0.0006 -0.0020 0.0198 0.0199 0.0066 -0.0260 30 F :g500 -0.0000 0.0001 -0.0142 0.0215 -0.0009 -0.0000 -0.0662 Orbital 8 9 10 11 12 1 F :s -0.2262 0.0543 0.0003 0.0000 0.3928 2 F :s -1.3468 0.2258 0.0034 0.0000 0.8329 3 F :s 3.2957 1.1936 -1.5288 -0.0000 -7.3078 4 F :s -2.5174 -20.6646 -4.5248 0.0000 10.4969 5 F :s -18.1313 -5.0190 4.3224 0.0000 13.2529 6 F :pz 0.0475 -0.4033 0.6101 0.0000 -0.0819 7 F :pz 0.0239 -6.4722 -5.6360 0.0000 -0.2297 8 F :pz 2.0664 41.5348 24.3040 -0.0000 -0.8849 9 F :pz 3.8789 2.1611 -1.1358 -0.0000 -2.3171 10 F :dxx 0.0853 0.0131 -0.0090 -0.0799 -0.1745 11 F :dyy 0.0853 0.0131 -0.0090 0.0799 -0.1745 12 F :dzz 0.0592 -0.1224 -0.0101 -0.0000 -0.1810 13 F :dxx 0.2390 -0.0102 -0.0862 -0.0082 -0.5572 14 F :dyy 0.2390 -0.0102 -0.0862 0.0082 -0.5572 15 F :dzz 0.2725 0.4092 -0.1765 0.0000 -0.6127 16 F :dxx 2.5002 -0.5812 -1.4894 0.3722 -2.7119 17 F :dyy 2.5002 -0.5812 -1.4894 -0.3722 -2.7119 18 F :dzz 1.2481 -7.5037 -3.3301 0.0000 -1.9999 19 F :fxxz -0.0013 -0.0782 -0.0821 0.0106 0.0060 20 F :fyyz -0.0013 -0.0782 -0.0821 -0.0106 0.0060 21 F :fzzz -0.0072 -0.0262 -0.0336 -0.0000 0.0136 22 F :fxxz -0.0726 -2.7387 -2.0242 -0.1208 -0.0028 23 F :fyyz -0.0726 -2.7387 -2.0242 0.1208 -0.0028 24 F :fzzz 0.0439 -1.9315 -2.3860 0.0000 -0.0336 25 F :g500 0.0346 0.0217 -0.0135 -0.0519 -0.0692 26 F :g500 0.0693 0.0433 -0.0271 -0.0000 -0.1384 27 F :g500 0.0533 -0.0283 0.0017 -0.0411 -0.1305 28 F :g500 0.0346 0.0217 -0.0135 0.0519 -0.0692 29 F :g500 0.0533 -0.0283 0.0017 0.0411 -0.1305 30 F :g500 0.0161 -0.1488 -0.0143 -0.0000 -0.0711 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7734 -0.3307 0.6027 -0.1784 0.0000 -0.4090 0.5075 2 F :px 0.0003 0.5689 1.2671 -2.0801 -0.0000 0.9221 -1.8864 3 F :px 0.0128 -2.5935 -5.1093 9.0510 0.0000 -4.1116 9.6113 4 F :px 0.1072 2.1087 1.4749 -0.2002 -0.0000 1.1704 -0.3353 5 F :dxz 0.0012 -0.0024 -0.0193 -0.0113 0.0000 0.0144 0.0257 6 F :dxz 0.0036 0.0165 0.0217 0.0362 -0.0000 0.3014 0.2418 7 F :dxz -0.0004 -0.1189 -1.1764 -2.3747 -0.0000 -1.5898 -2.3029 8 F :fxxx 0.0004 0.0120 0.0263 -0.0186 0.0138 0.0582 -0.0451 9 F :fxyy 0.0004 0.0120 0.0263 -0.0186 -0.0414 0.0582 -0.0451 10 F :fxzz 0.0002 0.0105 0.0159 -0.0389 -0.0000 0.0261 -0.0860 11 F :fxxx 0.0018 0.2644 0.5720 -0.8679 -0.1642 0.6822 -1.2014 12 F :fxyy 0.0018 0.2644 0.5720 -0.8679 0.4925 0.6822 -1.2014 13 F :fxzz 0.0019 0.2993 0.7497 -0.6138 -0.0000 1.3431 -0.3123 14 F :g500 -0.0002 0.0001 0.0033 0.0139 -0.0010 0.0137 0.0260 15 F :g500 -0.0002 0.0001 0.0033 0.0139 0.0030 0.0137 0.0260 16 F :g500 0.0001 -0.0039 -0.0157 -0.0166 0.0000 -0.0442 -0.0326 Orbital 8 9 10 11 1 F :px 0.0420 0.0000 -2.6515 4.3322 2 F :px 0.2136 -0.0000 1.2336 -1.7679 3 F :px -2.1609 -0.0000 1.8068 -5.9010 4 F :px -0.3359 0.0000 0.1669 -0.8761 5 F :dxz 0.2548 0.0000 0.1311 -0.1004 6 F :dxz -0.2205 -0.0000 0.7978 1.7912 7 F :dxz 1.8444 -0.0000 1.3137 0.4695 8 F :fxxx -0.0173 0.0144 -0.0562 -0.0003 9 F :fxyy -0.0173 -0.0431 -0.0562 -0.0003 10 F :fxzz 0.0454 0.0000 0.0691 0.0957 11 F :fxxx 0.1774 0.0149 -0.1952 0.5835 12 F :fxyy 0.1774 -0.0447 -0.1952 0.5835 13 F :fxzz -1.1278 0.0000 -1.0256 0.3547 14 F :g500 0.1425 -0.1561 -0.2067 -0.2804 15 F :g500 0.1425 0.4682 -0.2067 -0.2804 16 F :g500 0.1674 0.0000 0.2139 -0.1166 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7734 -0.3307 0.6027 -0.1784 -0.0000 -0.4090 0.5075 2 F :py 0.0003 0.5689 1.2671 -2.0801 -0.0000 0.9221 -1.8864 3 F :py 0.0128 -2.5935 -5.1093 9.0510 0.0000 -4.1116 9.6113 4 F :py 0.1072 2.1087 1.4749 -0.2002 -0.0000 1.1704 -0.3353 5 F :dyz 0.0012 -0.0024 -0.0193 -0.0113 0.0000 0.0144 0.0257 6 F :dyz 0.0036 0.0165 0.0217 0.0362 -0.0000 0.3014 0.2418 7 F :dyz -0.0004 -0.1189 -1.1764 -2.3747 -0.0000 -1.5898 -2.3029 8 F :fxxy 0.0004 0.0120 0.0263 -0.0186 -0.0414 0.0582 -0.0451 9 F :fyyy 0.0004 0.0120 0.0263 -0.0186 0.0138 0.0582 -0.0451 10 F :fyzz 0.0002 0.0105 0.0159 -0.0389 -0.0000 0.0261 -0.0860 11 F :fxxy 0.0018 0.2644 0.5720 -0.8679 0.4925 0.6822 -1.2014 12 F :fyyy 0.0018 0.2644 0.5720 -0.8679 -0.1642 0.6822 -1.2014 13 F :fyzz 0.0019 0.2993 0.7497 -0.6138 -0.0000 1.3431 -0.3123 14 F :g500 -0.0002 0.0001 0.0033 0.0139 0.0030 0.0137 0.0260 15 F :g500 -0.0002 0.0001 0.0033 0.0139 -0.0010 0.0137 0.0260 16 F :g500 0.0001 -0.0039 -0.0157 -0.0166 0.0000 -0.0442 -0.0326 Orbital 8 9 10 11 1 F :py 0.0420 0.0000 -2.6515 4.3322 2 F :py 0.2136 -0.0000 1.2336 -1.7679 3 F :py -2.1609 -0.0000 1.8068 -5.9010 4 F :py -0.3359 0.0000 0.1669 -0.8761 5 F :dyz 0.2548 0.0000 0.1311 -0.1004 6 F :dyz -0.2205 -0.0000 0.7978 1.7912 7 F :dyz 1.8444 -0.0000 1.3137 0.4695 8 F :fxxy -0.0173 -0.0431 -0.0562 -0.0003 9 F :fyyy -0.0173 0.0144 -0.0562 -0.0003 10 F :fyzz 0.0454 0.0000 0.0691 0.0957 11 F :fxxy 0.1774 -0.0447 -0.1952 0.5835 12 F :fyyy 0.1774 0.0149 -0.1952 0.5835 13 F :fyzz -1.1278 0.0000 -1.0256 0.3547 14 F :g500 0.1425 0.4682 -0.2067 -0.2804 15 F :g500 0.1425 -0.1561 -0.2067 -0.2804 16 F :g500 0.1674 0.0000 0.2139 -0.1166 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0025 0.1598 -0.0404 -0.0000 0.1149 -0.1273 -0.1637 2 F :dxy 0.0813 0.0164 0.0291 0.0000 -2.8165 1.5951 2.6952 3 F :dxy 0.9701 -0.7445 -0.4150 0.0000 -0.2695 -0.2789 0.0628 4 F :fxyz 0.0048 -0.0212 -0.0786 -0.0000 0.0929 -0.6957 0.4760 5 F :fxyz -0.0277 0.2416 1.1242 0.0000 0.2955 0.7986 0.0012 6 F :g500 -0.0197 0.1038 -0.0230 -0.2063 0.4146 -0.1507 -0.2942 7 F :g500 -0.0197 0.1038 -0.0230 0.2063 0.4146 -0.1507 -0.2942 8 F :g500 -0.0132 0.0823 -0.0251 -0.0000 -0.0562 -0.5612 -0.6867 Orbital 8 1 F :dxy -3.7974 2 F :dxy 15.3500 3 F :dxy -0.4921 5 F :fxyz -0.0209 6 F :g500 -1.6324 7 F :g500 -1.6324 8 F :g500 -1.6331 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.33 seconds Date and time (Linux) : Wed Jan 22 20:01:05 2020 Host name : nazare013.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 : -199.0358245903107957 Iter. 1: Coupled cluster CC2 energy : -199.0357961931726436 Iter. 2: Coupled cluster CC2 energy : -199.0382446404217376 Iter. 3: Coupled cluster CC2 energy : -199.0384397672187617 Iter. 4: Coupled cluster CC2 energy : -199.0383781260353260 Iter. 5: Coupled cluster CC2 energy : -199.0383770442775813 Iter. 6: Coupled cluster CC2 energy : -199.0383778394714795 Iter. 7: Coupled cluster CC2 energy : -199.0383779563217104 Iter. 8: Coupled cluster CC2 energy : -199.0383779383596448 Iter. 9: Coupled cluster CC2 energy : -199.0383779390769803 CC2 energy converged to within 0.10D-07 is -199.038377939077 Final 2-norm of the CC vector function: 2.08708107D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4297190897 Total MP2 energy: -199.0358245903 Total CC2 energy: -199.0383779391 +--------------------------------------------+ ! 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.168 Start vector guessed from diagonal ... selected element no.183 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 0.7960056174 21.6604146887 2 0.8585296916 23.3617812940 3 1.0238504518 27.8603880166 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.242372321665727 @@ 1 2 -198.179848247468044 @@ 1 3 -198.014527487307419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0943 % Double Excitation Contribution : 2.9057 % ||T1||/||T2|| : 5.7806 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 | | 0.693184 | | 7 7 | 1 1 | 183 | | -0.693184 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.046361 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.046361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197073 Printed all double excitations greater than 0.034092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3044 % Double Excitation Contribution : 3.6956 % ||T1||/||T2|| : 5.1048 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 | | 0.678522 | | 7 7 | 1 1 | 183 | | 0.678522 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.048027 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.079324 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.048027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.196270 Printed all double excitations greater than 0.038448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6322 % Double Excitation Contribution : 3.3678 % ||T1||/||T2|| : 5.3566 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 | | 0.951732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.041043 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.052293 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.052293 | | 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.044921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.196603 Printed all double excitations greater than 0.036703 -------------------------- 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.168 Start vector guessed from diagonal ... selected element no.183 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 0.7594384385 20.6653711344 2 0.7817083194 21.2713654193 3 0.9757868525 26.5525109503 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.278939500556135 @@ 1 2 -198.256669619677297 @@ 1 3 -198.062591086579630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0610 % Double Excitation Contribution (+/-): 0.4286 % / 0.5103 % ||T1||/||T2|| : 10.2713 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 | | 0.684614 | | 7 7 | 1 1 | 183 | | 0.684614 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.032719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9225 % Double Excitation Contribution (+/-): 0.3304 % / 0.7471 % ||T1||/||T2|| : 9.5816 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 | | -0.696463 | | 7 7 | 1 1 | 183 | | 0.696463 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.037929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8549 % Double Excitation Contribution (+/-): 0.3960 % / 0.7490 % ||T1||/||T2|| : 9.2914 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 | | 0.960599 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.025866 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.025866 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.026141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021402 ******************************************************************************* -------------------------- 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 0.5225413481 14.2190733894 2 0.8304413047 22.5974574054 3 1.0278402361 27.9689555697 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.515836590953654 @@ 2 2 -198.207936634398919 @@ 2 3 -198.010537703024795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4459 % Double Excitation Contribution : 3.5541 % ||T1||/||T2|| : 5.2093 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 | | 0.966269 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.041149 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.067152 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.057351 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.042087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196414 Printed all double excitations greater than 0.037705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5794 % Double Excitation Contribution : 2.4206 % ||T1||/||T2|| : 6.3492 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 | | 0.881074 | | 5 6 | 3 1 | 113 | | -0.391985 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.033774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2162 % Double Excitation Contribution : 4.7838 % ||T1||/||T2|| : 4.4614 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 | | 0.948989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.051655 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.057530 | | 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | -0.049833 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.055636 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.059612 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.044710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.195158 Printed all double excitations greater than 0.043744 ******************************************************************************* -------------------------- 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 0.4981896172 13.5564290830 2 0.7772264601 21.1494078237 3 1.0024771991 27.2787922272 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.540188321877451 @@ 2 2 -198.261151478985880 @@ 2 3 -198.035900739949682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8208 % Double Excitation Contribution (+/-): 0.3853 % / 0.7939 % ||T1||/||T2|| : 9.1546 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 | | 0.957897 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.030445 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.024622 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.027195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1648 % Double Excitation Contribution (+/-): 0.2578 % / 0.5774 % ||T1||/||T2|| : 10.8967 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 | | -0.213298 | | 5 6 | 2 1 | 112 | | 0.865320 | | 5 6 | 3 1 | 113 | | -0.404596 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 11 11 1 3 | 56 65 | (+) 9400 | -0.003946 | | 1 1 2 1 | 11 11 1 3 | 56 65 | (-) 9400 | -0.005553 | | 6 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.007579 | | 6 1 5 1 | 6 8 2 3 | 101 62 | (+) 9007 | -0.004312 | | 6 1 5 1 | 12 12 2 3 | 107 66 | (+) 9597 | -0.004313 | | 5 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005534 | | 5 1 6 1 | 17 8 1 3 | 127 62 | (+) 9033 | 0.004109 | | 2 3 1 3 | 2 3 2 1 | 17 99 | (+) 14325 | 0.003946 | | 2 3 1 3 | 2 3 2 1 | 17 99 | (-) 14325 | 0.005553 | | 2 5 1 5 | 13 11 1 2 | 13 150 | (+) 21767 | 0.009382 | | 2 5 1 5 | 13 11 1 2 | 13 150 | (-) 21767 | -0.010840 | | 2 5 1 5 | 15 11 1 2 | 15 150 | (+) 21769 | 0.004433 | | 2 5 1 5 | 15 11 1 2 | 15 150 | (-) 21769 | -0.005015 | | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.006242 | | 2 5 1 5 | 12 12 2 2 | 27 151 | (+) 21927 | 0.005375 | | 2 5 1 5 | 2 12 3 2 | 32 151 | (+) 21932 | 0.004930 | | 2 5 1 5 | 13 14 1 2 | 13 153 | (-) 22205 | 0.003771 | | 2 5 1 5 | 14 14 1 2 | 14 153 | (-) 22206 | -0.003992 | | 2 5 1 5 | 14 16 2 2 | 29 155 | (-) 22513 | -0.004767 | | 2 5 1 5 | 15 16 2 2 | 30 155 | (-) 22514 | -0.004362 | | 2 5 1 5 | 3 16 3 2 | 33 155 | (-) 22517 | -0.004977 | | 2 5 1 5 | 11 17 1 2 | 11 156 | (+) 22641 | 0.006691 | | 2 5 1 5 | 11 17 1 2 | 11 156 | (-) 22641 | -0.007250 | | 2 5 1 5 | 12 17 1 2 | 12 156 | (+) 22642 | -0.004325 | | 2 5 1 5 | 12 17 1 2 | 12 156 | (-) 22642 | 0.004880 | | 1 5 2 5 | 11 11 1 2 | 56 150 | (-) 21810 | -0.006694 | | 1 5 2 5 | 12 11 1 2 | 57 150 | (-) 21811 | -0.004744 | | 1 5 2 5 | 13 11 1 2 | 58 150 | (-) 21812 | 0.007477 | | 1 5 2 5 | 4 12 1 2 | 49 151 | (+) 21949 | 0.005811 | | 1 5 2 5 | 5 12 1 2 | 50 151 | (+) 21950 | 0.009016 | | 1 5 2 5 | 6 12 1 2 | 51 151 | (+) 21951 | 0.006242 | | 1 5 2 5 | 8 12 1 2 | 53 151 | (+) 21953 | -0.004071 | | 1 5 2 5 | 10 14 1 2 | 55 153 | (-) 22247 | 0.004884 | | 1 5 2 5 | 19 15 1 2 | 64 154 | (-) 22402 | 0.005327 | | 1 5 2 5 | 11 16 1 2 | 56 155 | (+) 22540 | 0.005884 | | 1 5 2 5 | 11 16 1 2 | 56 155 | (-) 22540 | -0.005577 | | 1 5 2 5 | 13 16 1 2 | 58 155 | (+) 22542 | 0.004413 | | 1 5 2 5 | 13 16 1 2 | 58 155 | (-) 22542 | -0.004084 | | 1 5 2 5 | 26 16 1 2 | 71 155 | (+) 22555 | 0.005246 | | 1 5 2 5 | 26 16 1 2 | 71 155 | (-) 22555 | -0.005750 | | 4 5 3 5 | 1 16 1 2 | 73 155 | (+) 22557 | 0.003691 | | 4 5 3 5 | 1 16 1 2 | 73 155 | (-) 22557 | -0.004201 | | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.014681 | | 6 5 5 5 | 5 11 1 2 | 85 150 | (-) 21839 | 0.006054 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.013133 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.016187 | | 6 5 5 5 | 5 11 2 2 | 100 150 | (+) 21854 | -0.005563 | | 6 5 5 5 | 5 11 2 2 | 100 150 | (-) 21854 | 0.006568 | | 6 5 5 5 | 5 13 2 2 | 100 152 | (+) 22146 | -0.006569 | | 6 5 5 5 | 5 13 2 2 | 100 152 | (-) 22146 | 0.003721 | | 6 5 5 5 | 7 13 2 2 | 102 152 | (+) 22148 | -0.005396 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.004720 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.007552 | | 5 5 6 5 | 8 10 1 2 | 118 149 | (+) 21726 | 0.005570 | | 5 5 6 5 | 8 10 1 2 | 118 149 | (-) 21726 | -0.007464 | | 5 5 6 5 | 11 10 1 2 | 121 149 | (+) 21729 | 0.006093 | | 5 5 6 5 | 11 10 1 2 | 121 149 | (-) 21729 | -0.004929 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.006177 | | 5 5 6 5 | 5 13 1 2 | 115 152 | (-) 22161 | 0.004602 | | 5 5 6 5 | 4 16 1 2 | 114 155 | (+) 22598 | 0.005891 | | 5 5 6 5 | 4 16 1 2 | 114 155 | (-) 22598 | -0.004165 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (+) 21752 | 0.006784 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.011386 | | 8 5 7 5 | 7 10 1 2 | 145 149 | (+) 21753 | -0.003996 | | 8 5 7 5 | 8 10 1 2 | 146 149 | (-) 21754 | -0.005351 | | 8 5 7 5 | 4 16 1 2 | 142 155 | (-) 22626 | -0.006216 | | 8 5 7 5 | 5 16 1 2 | 143 155 | (-) 22627 | 0.004122 | | 2 7 1 7 | 10 6 2 1 | 25 188 | (-) 27327 | 0.005327 | | 4 3 1 1 | 8 7 3 3 | 24 37 | (+) 32386 | 0.007140 | | 4 3 1 1 | 8 10 2 3 | 16 40 | (+) 32678 | 0.006905 | | 4 3 1 1 | 8 13 1 3 | 8 43 | (+) 32970 | -0.004093 | | 8 3 5 1 | 8 8 2 3 | 70 38 | (+) 32532 | 0.008019 | | 7 3 6 1 | 1 8 1 3 | 71 38 | (+) 32533 | -0.003926 | | 6 5 1 1 | 4 6 3 3 | 34 62 | (-) 52302 | -0.003757 | | 6 5 1 1 | 10 8 1 3 | 10 64 | (+) 52570 | -0.006818 | | 6 5 1 1 | 10 8 1 3 | 10 64 | (-) 52570 | 0.007871 | | 6 5 1 1 | 11 8 1 3 | 11 64 | (+) 52571 | 0.003958 | | 6 5 1 1 | 11 8 1 3 | 11 64 | (-) 52571 | -0.004511 | | 6 5 1 1 | 5 9 2 3 | 20 65 | (-) 52726 | 0.007443 | | 6 5 1 1 | 6 9 2 3 | 21 65 | (-) 52727 | -0.004027 | | 6 5 1 1 | 8 9 2 3 | 23 65 | (-) 52729 | 0.003847 | | 6 5 1 1 | 1 10 1 3 | 1 66 | (-) 52853 | -0.004031 | | 5 5 2 1 | 7 8 1 3 | 52 64 | (-) 52612 | 0.008686 | | 5 5 2 1 | 11 8 1 3 | 56 64 | (-) 52616 | 0.004759 | | 5 5 2 1 | 2 9 1 3 | 47 65 | (-) 52753 | -0.004476 | | 8 5 3 1 | 6 8 1 3 | 79 64 | (-) 52639 | 0.011340 | | 8 5 3 1 | 7 8 1 3 | 80 64 | (-) 52640 | 0.009013 | | 8 5 3 1 | 8 8 1 3 | 81 64 | (-) 52641 | 0.009586 | | 2 5 5 1 | 4 7 1 3 | 85 63 | (+) 52499 | -0.004517 | | 2 5 5 1 | 4 7 1 3 | 85 63 | (-) 52499 | 0.005833 | | 2 5 5 1 | 5 7 1 3 | 86 63 | (-) 52500 | 0.004636 | | 2 5 5 1 | 6 7 1 3 | 87 63 | (-) 52501 | -0.007518 | | 2 5 5 1 | 2 8 1 3 | 83 64 | (-) 52643 | -0.004787 | | 2 5 5 1 | 13 8 1 3 | 94 64 | (-) 52654 | 0.008587 | | 2 5 5 1 | 14 8 1 3 | 95 64 | (-) 52655 | 0.008142 | | 2 5 5 1 | 15 8 1 3 | 96 64 | (-) 52656 | 0.007452 | | 2 5 5 1 | 2 8 2 3 | 98 64 | (-) 52658 | -0.004352 | | 2 5 5 1 | 8 9 2 3 | 104 65 | (-) 52810 | -0.004260 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.005796 | | 1 5 6 1 | 3 7 1 3 | 114 63 | (-) 52528 | -0.014880 | | 1 5 6 1 | 4 7 1 3 | 115 63 | (-) 52529 | 0.007885 | | 1 5 6 1 | 6 7 1 3 | 117 63 | (-) 52531 | -0.008069 | | 1 5 6 1 | 27 8 1 3 | 138 64 | (+) 52698 | -0.003699 | | 1 5 6 1 | 20 9 1 3 | 131 65 | (-) 52837 | -0.006502 | | 1 5 6 1 | 21 9 1 3 | 132 65 | (-) 52838 | -0.003846 | | 1 5 6 1 | 22 9 1 3 | 133 65 | (-) 52839 | -0.005085 | | 1 5 6 1 | 13 11 1 3 | 124 67 | (+) 53122 | -0.005859 | | 4 5 7 1 | 3 7 1 3 | 141 63 | (-) 52555 | 0.009607 | | 4 5 7 1 | 4 7 1 3 | 142 63 | (-) 52556 | -0.005476 | | 4 5 7 1 | 8 9 1 3 | 146 65 | (-) 52852 | -0.003787 | | 6 1 1 5 | 12 12 3 2 | 42 153 | (-) 65596 | -0.004327 | | 5 1 2 5 | 27 24 1 2 | 72 165 | (-) 67378 | 0.004516 | | 2 1 5 5 | 6 11 2 2 | 102 152 | (-) 65510 | 0.004168 | | 2 1 5 5 | 8 17 2 2 | 104 158 | (-) 66388 | 0.004622 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.008888 | | 1 1 6 5 | 26 10 1 2 | 137 151 | (-) 65399 | 0.004605 | | 1 1 6 5 | 6 11 1 2 | 117 152 | (+) 65525 | -0.004479 | | 1 1 6 5 | 6 11 1 2 | 117 152 | (-) 65525 | 0.005272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.003655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5209 % Double Excitation Contribution (+/-): 0.4703 % / 1.0088 % ||T1||/||T2|| : 8.1615 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 | | 0.903990 | | 2 1 | 1 3 | 31 | | 0.218639 | | 5 6 | 3 1 | 113 | | -0.252765 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | 0.026119 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.027140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024323 ******************************************************************************* -------------------------- 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 0.5225413481 14.2190733894 2 0.8304413047 22.5974574054 3 1.0278402361 27.9689555697 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.515836590953654 @@ 3 2 -198.207936634398919 @@ 3 3 -198.010537703024795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4459 % Double Excitation Contribution : 3.5541 % ||T1||/||T2|| : 5.2093 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 | | 0.966269 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.041149 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.057351 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.067152 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.042087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196414 Printed all double excitations greater than 0.037705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5794 % Double Excitation Contribution : 2.4206 % ||T1||/||T2|| : 6.3492 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 | | 0.881074 | | 5 7 | 3 1 | 121 | | -0.391985 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.033774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2162 % Double Excitation Contribution : 4.7838 % ||T1||/||T2|| : 4.4614 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 | | 0.948989 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.051655 | | 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | -0.049833 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.057530 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.044710 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.055636 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.059612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.195158 Printed all double excitations greater than 0.043744 ******************************************************************************* -------------------------- 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 0.4981896172 13.5564290830 2 0.7772264601 21.1494078237 3 1.0024771991 27.2787922272 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.540188321877451 @@ 3 2 -198.261151478985880 @@ 3 3 -198.035900739949682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8208 % Double Excitation Contribution (+/-): 0.3853 % / 0.7939 % ||T1||/||T2|| : 9.1546 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 | | 0.957897 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.027195 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.030445 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.024622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1648 % Double Excitation Contribution (+/-): 0.2578 % / 0.5774 % ||T1||/||T2|| : 10.8967 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 | | -0.213298 | | 5 7 | 2 1 | 120 | | 0.865320 | | 5 7 | 3 1 | 121 | | -0.404596 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 22 2 3 | 26 76 | (+) 10976 | 0.003946 | | 3 1 1 1 | 11 22 2 3 | 26 76 | (-) 10976 | 0.005553 | | 1 1 3 1 | 17 19 1 3 | 70 73 | (+) 10582 | 0.007579 | | 1 1 3 1 | 18 19 1 3 | 71 73 | (+) 10583 | -0.004312 | | 1 1 3 1 | 24 23 1 3 | 77 77 | (+) 11173 | -0.004313 | | 7 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.003946 | | 7 1 5 1 | 5 8 2 3 | 100 62 | (-) 9006 | 0.005553 | | 8 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005534 | | 8 1 6 1 | 2 19 1 3 | 112 73 | (+) 10624 | 0.004109 | | 3 5 1 5 | 11 22 2 2 | 26 161 | (-) 23386 | -0.006694 | | 3 5 1 5 | 12 22 2 2 | 27 161 | (-) 23387 | -0.004744 | | 3 5 1 5 | 13 22 2 2 | 28 161 | (-) 23388 | 0.007477 | | 3 5 1 5 | 2 23 1 2 | 2 162 | (+) 23508 | 0.004930 | | 3 5 1 5 | 4 23 3 2 | 34 162 | (+) 23540 | 0.005811 | | 3 5 1 5 | 5 23 3 2 | 35 162 | (+) 23541 | 0.009016 | | 3 5 1 5 | 6 23 3 2 | 36 162 | (+) 23542 | 0.006242 | | 3 5 1 5 | 8 23 3 2 | 38 162 | (+) 23544 | -0.004071 | | 3 5 1 5 | 10 25 1 2 | 10 164 | (-) 23808 | 0.004884 | | 3 5 1 5 | 4 26 3 2 | 34 165 | (-) 23978 | -0.005327 | | 3 5 1 5 | 3 27 1 2 | 3 166 | (-) 24093 | -0.004977 | | 3 5 1 5 | 11 27 2 2 | 26 166 | (+) 24116 | 0.005246 | | 3 5 1 5 | 11 27 2 2 | 26 166 | (-) 24116 | -0.005750 | | 3 5 1 5 | 13 27 2 2 | 28 166 | (+) 24118 | 0.003691 | | 3 5 1 5 | 13 27 2 2 | 28 166 | (-) 24118 | -0.004201 | | 3 5 1 5 | 11 27 3 2 | 41 166 | (+) 24131 | 0.005884 | | 3 5 1 5 | 11 27 3 2 | 41 166 | (-) 24131 | -0.005577 | | 3 5 1 5 | 13 27 3 2 | 43 166 | (+) 24133 | 0.004413 | | 3 5 1 5 | 13 27 3 2 | 43 166 | (-) 24133 | -0.004084 | | 1 5 3 5 | 4 11 1 2 | 57 150 | (-) 21811 | 0.005327 | | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.016187 | | 1 5 3 5 | 2 22 1 2 | 55 161 | (-) 23415 | 0.006568 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.014681 | | 1 5 3 5 | 17 22 1 2 | 70 161 | (-) 23430 | 0.006054 | | 1 5 3 5 | 17 24 1 2 | 70 163 | (-) 23722 | 0.004602 | | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.004720 | | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.007552 | | 7 5 5 5 | 8 21 1 2 | 88 160 | (+) 23302 | 0.005570 | | 7 5 5 5 | 8 21 1 2 | 88 160 | (-) 23302 | -0.007464 | | 7 5 5 5 | 11 21 1 2 | 91 160 | (+) 23305 | 0.006093 | | 7 5 5 5 | 11 21 1 2 | 91 160 | (-) 23305 | -0.004929 | | 7 5 5 5 | 5 24 1 2 | 85 163 | (+) 23737 | -0.006569 | | 7 5 5 5 | 5 24 1 2 | 85 163 | (-) 23737 | 0.003721 | | 7 5 5 5 | 7 24 1 2 | 87 163 | (+) 23739 | -0.005396 | | 7 5 5 5 | 4 27 1 2 | 84 166 | (+) 24174 | 0.005891 | | 7 5 5 5 | 4 27 1 2 | 84 166 | (-) 24174 | -0.004165 | | 8 5 6 5 | 4 21 1 2 | 114 160 | (+) 23328 | 0.009382 | | 8 5 6 5 | 4 21 1 2 | 114 160 | (-) 23328 | -0.010840 | | 8 5 6 5 | 6 21 1 2 | 116 160 | (+) 23330 | 0.004433 | | 8 5 6 5 | 6 21 1 2 | 116 160 | (-) 23330 | -0.005015 | | 8 5 6 5 | 2 27 1 2 | 112 166 | (-) 24202 | -0.007250 | | 8 5 6 5 | 3 27 1 2 | 113 166 | (-) 24203 | 0.004880 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (+) 23343 | 0.006784 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.011386 | | 5 5 7 5 | 12 21 1 2 | 130 160 | (+) 23344 | -0.003996 | | 5 5 7 5 | 13 21 1 2 | 131 160 | (-) 23345 | -0.005351 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.006242 | | 5 5 7 5 | 25 22 1 2 | 143 161 | (+) 23503 | 0.005375 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.006177 | | 5 5 7 5 | 11 24 1 2 | 129 163 | (-) 23781 | 0.003771 | | 5 5 7 5 | 12 24 1 2 | 130 163 | (-) 23782 | -0.003992 | | 5 5 7 5 | 27 26 1 2 | 145 165 | (-) 24089 | -0.004767 | | 5 5 7 5 | 28 26 1 2 | 146 165 | (-) 24090 | -0.004362 | | 5 5 7 5 | 9 27 1 2 | 127 166 | (-) 24217 | -0.006216 | | 5 5 7 5 | 10 27 1 2 | 128 166 | (-) 24218 | 0.004122 | | 4 1 1 2 | 6 14 1 1 | 6 59 | (+) 34568 | 0.007140 | | 2 1 3 2 | 13 15 1 1 | 52 60 | (+) 34714 | 0.008019 | | 2 1 3 2 | 14 15 1 1 | 53 60 | (+) 34715 | -0.003926 | | 6 1 7 2 | 13 16 1 1 | 98 61 | (+) 34860 | 0.006905 | | 6 1 7 2 | 5 19 1 1 | 90 64 | (+) 35152 | -0.004093 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.013133 | | 3 5 2 6 | 1 16 1 1 | 25 126 | (+) 41287 | -0.006691 | | 8 5 5 6 | 5 17 2 1 | 67 127 | (+) 41429 | 0.005563 | | 7 5 6 6 | 1 17 1 1 | 71 127 | (+) 41433 | 0.004325 | | 7 5 1 1 | 12 17 1 3 | 12 73 | (-) 53886 | -0.003757 | | 7 5 1 1 | 15 19 2 3 | 30 75 | (-) 54196 | 0.008686 | | 7 5 1 1 | 4 19 3 3 | 34 75 | (-) 54200 | 0.004759 | | 7 5 1 1 | 1 20 1 3 | 1 76 | (-) 54313 | 0.003847 | | 7 5 1 1 | 10 20 3 3 | 40 76 | (-) 54352 | -0.004476 | | 5 5 3 1 | 10 18 1 3 | 63 74 | (+) 54083 | -0.004517 | | 5 5 3 1 | 10 18 1 3 | 63 74 | (-) 54083 | 0.005833 | | 5 5 3 1 | 11 18 1 3 | 64 74 | (-) 54084 | 0.004636 | | 5 5 3 1 | 12 18 1 3 | 65 74 | (-) 54085 | -0.007518 | | 5 5 3 1 | 4 19 1 3 | 57 75 | (-) 54223 | 0.008587 | | 5 5 3 1 | 5 19 1 3 | 58 75 | (-) 54224 | 0.008142 | | 5 5 3 1 | 6 19 1 3 | 59 75 | (-) 54225 | 0.007452 | | 5 5 3 1 | 8 19 1 3 | 61 75 | (-) 54227 | -0.004352 | | 5 5 3 1 | 19 19 1 3 | 72 75 | (-) 54238 | 0.011340 | | 5 5 3 1 | 20 19 1 3 | 73 75 | (-) 54239 | 0.009013 | | 5 5 3 1 | 21 19 1 3 | 74 75 | (-) 54240 | 0.009586 | | 5 5 3 1 | 23 19 1 3 | 76 75 | (-) 54242 | -0.004787 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.005796 | | 3 5 5 1 | 11 18 1 3 | 92 74 | (-) 54112 | -0.014880 | | 3 5 5 1 | 12 18 1 3 | 93 74 | (-) 54113 | 0.007885 | | 3 5 5 1 | 14 18 1 3 | 95 74 | (-) 54115 | -0.008069 | | 3 5 5 1 | 1 20 1 3 | 82 76 | (-) 54394 | -0.004260 | | 3 5 5 1 | 13 20 2 3 | 109 76 | (-) 54421 | -0.003787 | | 3 5 5 1 | 14 20 2 3 | 110 76 | (-) 54422 | -0.004031 | | 3 5 5 1 | 6 22 2 3 | 102 78 | (+) 54706 | -0.005859 | | 4 5 6 1 | 8 18 1 3 | 119 74 | (-) 54139 | 0.007871 | | 4 5 6 1 | 5 19 1 3 | 116 75 | (+) 54282 | -0.003699 | | 1 5 7 1 | 1 18 1 3 | 120 74 | (-) 54140 | -0.004511 | | 1 5 7 1 | 15 18 1 3 | 134 74 | (-) 54154 | 0.009607 | | 1 5 7 1 | 16 18 1 3 | 135 74 | (-) 54155 | -0.005476 | | 1 5 7 1 | 25 19 1 3 | 144 75 | (-) 54310 | 0.007443 | | 1 5 7 1 | 26 19 1 3 | 145 75 | (-) 54311 | -0.004027 | | 1 5 7 1 | 5 20 1 3 | 124 76 | (-) 54436 | -0.006502 | | 1 5 7 1 | 6 20 1 3 | 125 76 | (-) 54437 | -0.003846 | | 1 5 7 1 | 7 20 1 3 | 126 76 | (-) 54438 | -0.005085 | | 7 1 1 5 | 5 23 2 2 | 20 164 | (-) 67180 | -0.004327 | | 5 1 3 5 | 27 22 1 2 | 80 163 | (-) 67094 | 0.005272 | | 3 1 5 5 | 14 22 1 2 | 95 163 | (-) 67109 | 0.004168 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.008888 | | 4 1 6 5 | 4 21 1 2 | 115 162 | (-) 66983 | 0.004605 | | 8 2 2 6 | 5 8 1 1 | 50 176 | (-) 68962 | 0.004516 | | 3 2 5 6 | 1 1 1 1 | 82 169 | (-) 67972 | 0.004622 | | 6 5 3 2 | 2 13 1 1 | 41 58 | (+) 78011 | 0.006818 | | 2 5 7 2 | 2 14 1 1 | 87 59 | (+) 78157 | -0.003958 | | 4 1 5 6 | 6 16 2 1 | 68 127 | (+) 84938 | 0.004479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.003655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5209 % Double Excitation Contribution (+/-): 0.4703 % / 1.0088 % ||T1||/||T2|| : 8.1615 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 | | 0.903990 | | 3 1 | 1 3 | 31 | | 0.218639 | | 5 7 | 3 1 | 121 | | -0.252765 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | 0.026119 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.027140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024323 ******************************************************************************* -------------------------- 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. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7956819808 21.6516080875 2 0.7960059233 21.6604230134 3 1.1004264588 29.9441271664 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.242695958312254 @@ 4 2 -198.242372015736549 @@ 4 3 -197.937951480232073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7897 % Double Excitation Contribution : 3.2103 % ||T1||/||T2|| : 5.4909 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 | | -0.691483 | | 7 6 | 1 1 | 71 | | 0.691492 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.042126 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.042126 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.042126 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.042126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196764 Printed all double excitations greater than 0.035835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5978 % Double Excitation Contribution : 3.4022 % ||T1||/||T2|| : 5.3285 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 | | 0.691455 | | 7 6 | 1 1 | 71 | | 0.691364 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.047969 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.044502 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.044508 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.047975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196568 Printed all double excitations greater than 0.036890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1768 % Double Excitation Contribution : 4.8232 % ||T1||/||T2|| : 4.4422 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 | | 0.686763 | | 3 2 | 1 1 | 25 | | 0.686841 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 2206 | -0.009527 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 2238 | -0.010174 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 2263 | 0.009366 | | 8 2 6 1 | 2 1 1 2 | 112 16 | 2302 | -0.009649 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 6586 | 0.009364 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 8046 | 0.010173 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 6616 | -0.010867 | | 4 1 2 2 | 1 9 1 1 | 46 54 | 7784 | -0.012772 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 7811 | -0.010866 | | 8 1 6 2 | 2 9 1 1 | 112 54 | 7850 | 0.008823 | | 3 5 1 6 | 1 10 2 1 | 16 120 | 17390 | -0.009648 | | 4 5 2 6 | 1 10 1 1 | 46 120 | 17420 | 0.008825 | | 4 1 1 1 | 2 22 2 2 | 10 49 | 26126 | -0.033241 | | 4 1 1 1 | 4 22 2 2 | 12 49 | 26128 | -0.013798 | | 4 1 1 1 | 3 23 2 2 | 11 50 | 26227 | -0.037772 | | 4 1 1 1 | 4 23 2 2 | 12 50 | 26228 | 0.016506 | | 4 1 1 1 | 7 25 3 3 | 23 79 | 29139 | -0.018280 | | 3 1 2 1 | 1 22 1 2 | 25 49 | 26141 | -0.032320 | | 3 1 2 1 | 3 22 1 2 | 27 49 | 26143 | -0.014170 | | 3 1 2 1 | 14 24 1 3 | 38 78 | 29054 | -0.020817 | | 3 1 2 1 | 15 24 1 3 | 39 78 | 29055 | -0.014990 | | 3 1 2 1 | 1 25 1 3 | 25 79 | 29141 | 0.014931 | | 2 1 3 1 | 3 24 1 3 | 42 78 | 29058 | -0.013669 | | 2 1 3 1 | 12 25 1 3 | 51 79 | 29167 | -0.037770 | | 2 1 3 1 | 13 25 1 3 | 52 79 | 29168 | 0.016504 | | 8 1 5 1 | 6 22 2 2 | 68 49 | 26184 | -0.018282 | | 8 1 5 1 | 8 22 2 2 | 70 49 | 26186 | 0.014933 | | 8 1 5 1 | 3 24 2 3 | 65 78 | 29081 | -0.032316 | | 8 1 5 1 | 5 24 2 3 | 67 78 | 29083 | -0.014168 | | 8 1 5 1 | 4 25 2 3 | 66 79 | 29182 | -0.041152 | | 8 1 5 1 | 5 25 2 3 | 67 79 | 29183 | 0.018309 | | 7 1 6 1 | 13 21 1 2 | 83 48 | 26099 | -0.020820 | | 7 1 6 1 | 14 21 1 2 | 84 48 | 26100 | -0.014992 | | 7 1 6 1 | 10 24 1 3 | 80 78 | 29096 | -0.033237 | | 7 1 6 1 | 12 24 1 3 | 82 78 | 29098 | -0.013796 | | 6 1 7 1 | 2 21 1 2 | 87 48 | 26103 | -0.013671 | | 6 1 7 1 | 11 22 1 2 | 96 49 | 26212 | -0.041154 | | 6 1 7 1 | 12 22 1 2 | 97 49 | 26213 | 0.018311 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.010590 | | 8 5 1 1 | 6 22 3 2 | 22 50 | 67254 | 0.008858 | | 8 5 1 1 | 7 24 1 3 | 7 80 | 70239 | 0.008859 | | 7 5 2 1 | 13 22 1 2 | 37 50 | 67269 | 0.009821 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.010593 | | 2 5 7 1 | 7 23 1 3 | 92 79 | 70224 | 0.009822 | | 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.043398 | | 8 1 1 5 | 3 26 3 1 | 19 140 | 76251 | -0.022550 | | 8 1 1 5 | 5 26 3 1 | 21 140 | 76253 | 0.019779 | | 8 1 1 5 | 2 27 1 1 | 2 141 | 76334 | -0.024697 | | 8 1 1 5 | 6 27 1 1 | 6 141 | 76338 | -0.010907 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.043490 | | 7 1 2 5 | 6 27 1 1 | 30 141 | 76362 | -0.026516 | | 7 1 2 5 | 7 27 1 1 | 31 141 | 76363 | -0.022026 | | 7 1 2 5 | 9 27 1 1 | 33 141 | 76365 | 0.011321 | | 6 1 3 5 | 6 26 1 1 | 45 140 | 76277 | -0.028842 | | 6 1 3 5 | 7 26 1 1 | 46 140 | 76278 | 0.012380 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.036119 | | 6 1 3 5 | 6 27 1 1 | 45 141 | 76377 | -0.023263 | | 6 1 3 5 | 7 27 1 1 | 46 141 | 76378 | -0.018872 | | 6 1 3 5 | 9 27 1 1 | 48 141 | 76380 | 0.009433 | | 4 1 5 5 | 6 26 1 1 | 60 140 | 76292 | -0.023585 | | 4 1 5 5 | 7 26 1 1 | 61 140 | 76293 | 0.010094 | | 2 1 7 5 | 4 25 1 1 | 89 139 | 76221 | -0.012781 | | 2 1 7 5 | 5 25 1 1 | 90 139 | 76222 | -0.016344 | | 2 1 7 5 | 6 25 1 1 | 91 139 | 76223 | 0.019773 | | 8 2 1 6 | 7 2 2 1 | 15 170 | 79247 | -0.023584 | | 8 2 1 6 | 8 2 2 1 | 16 170 | 79248 | 0.010093 | | 8 2 1 6 | 1 3 1 1 | 1 171 | 79333 | -0.018870 | | 8 2 1 6 | 3 3 1 1 | 3 171 | 79335 | 0.009431 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.043483 | | 8 2 1 6 | 7 3 2 1 | 15 171 | 79347 | -0.026512 | | 8 2 1 6 | 8 3 2 1 | 16 171 | 79348 | -0.022024 | | 8 2 1 6 | 2 3 3 1 | 18 171 | 79350 | 0.011319 | | 7 2 2 6 | 6 2 1 1 | 30 170 | 79262 | -0.028840 | | 7 2 2 6 | 7 2 1 1 | 31 170 | 79263 | 0.012379 | | 4 2 5 6 | 5 1 1 1 | 59 169 | 79191 | -0.012780 | | 4 2 5 6 | 6 1 1 1 | 60 169 | 79192 | -0.016342 | | 4 2 5 6 | 7 1 1 1 | 61 169 | 79193 | 0.019771 | | 3 2 6 6 | 2 2 1 1 | 72 170 | 79304 | -0.024694 | | 3 2 6 6 | 6 2 1 1 | 76 170 | 79308 | -0.010906 | | 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.043391 | | 2 2 7 6 | 4 1 1 1 | 89 169 | 79221 | -0.022546 | | 2 2 7 6 | 6 1 1 1 | 91 169 | 79223 | 0.019778 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.036112 | | 2 2 7 6 | 15 2 1 1 | 100 170 | 79332 | -0.023260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.008785 ******************************************************************************* -------------------------- 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. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7817084133 21.2713679743 2 0.7961375889 21.6640058154 3 1.0926973508 29.7338074386 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.256669525784758 @@ 4 2 -198.242240350180737 @@ 4 3 -197.945680588248450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9225 % Double Excitation Contribution (+/-): 0.3304 % / 0.7471 % ||T1||/||T2|| : 9.5816 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 | | 0.696465 | | 7 6 | 1 1 | 71 | | 0.696462 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.004836 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004841 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.006819 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004780 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | 0.004836 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.006819 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004780 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004841 | | 8 6 6 5 | 4 1 1 2 | 114 96 | (-) 13984 | -0.004236 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.004973 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.004973 | | 7 5 5 6 | 1 12 2 1 | 96 122 | (-) 17762 | -0.004236 | | 8 5 6 6 | 1 12 1 1 | 111 122 | (+) 17777 | 0.004249 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | 0.005144 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | 0.007112 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.006057 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | 0.005144 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.007112 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.006057 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006338 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.009845 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.006759 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009355 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.012160 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.006702 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.008102 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.006438 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007353 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.019832 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | -0.008920 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.005063 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.014564 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | 0.008967 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007547 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.018094 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | 0.009749 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | -0.008203 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013100 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.013547 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008052 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006951 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.006701 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.008102 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.006439 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007353 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.018095 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.008203 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.009749 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013100 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.013547 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.008052 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.006951 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.019833 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.008920 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.005063 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.014564 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.008967 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007547 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006338 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.009845 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009355 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.012160 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.006759 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.013342 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.013273 | | 8 5 1 1 | 3 21 2 2 | 11 49 | (+) 67143 | -0.007357 | | 8 5 1 1 | 3 21 2 2 | 11 49 | (-) 67143 | 0.006887 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.006335 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.007098 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.009371 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | 0.008441 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007756 | | 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | 0.006189 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.007800 | | 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | -0.004699 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.009371 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.008441 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007756 | | 8 5 1 1 | 2 24 2 3 | 10 80 | (-) 70242 | -0.004557 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.007800 | | 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | -0.004699 | | 7 5 2 1 | 1 22 1 2 | 25 50 | (-) 67257 | -0.004557 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.007682 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | 0.007231 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006622 | | 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | 0.006189 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.004456 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.005930 | | 6 5 3 1 | 14 22 1 3 | 53 78 | (+) 70085 | 0.005089 | | 6 5 3 1 | 14 22 1 3 | 53 78 | (-) 70085 | -0.007301 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.007574 | | 4 5 5 1 | 6 23 2 3 | 68 79 | (-) 70200 | 0.004154 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.004456 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.005930 | | 3 5 6 1 | 13 20 1 2 | 83 48 | (+) 67115 | 0.005089 | | 3 5 6 1 | 13 20 1 2 | 83 48 | (-) 67115 | -0.007301 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.013342 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.013273 | | 3 5 6 1 | 11 22 1 3 | 81 78 | (+) 70113 | -0.007357 | | 3 5 6 1 | 11 22 1 3 | 81 78 | (-) 70113 | 0.006887 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.006335 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.007098 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007574 | | 2 5 7 1 | 13 21 1 2 | 98 49 | (-) 67230 | 0.004154 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.007682 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.007231 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.004152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8299 % Double Excitation Contribution (+/-): 0.3477 % / 0.8223 % ||T1||/||T2|| : 9.1904 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 | | -0.698852 | | 7 6 | 1 1 | 71 | | 0.698862 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.023051 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.023052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3376 % Double Excitation Contribution (+/-): 0.5178 % / 1.1447 % ||T1||/||T2|| : 7.6911 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 | | 0.695345 | | 3 2 | 1 1 | 25 | | 0.695373 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 3 1 1 2 | 113 16 | (+) 2303 | -0.005812 | | 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.021793 | | 8 2 6 1 | 3 1 1 3 | 113 31 | (+) 4493 | 0.011070 | | 8 2 6 1 | 5 1 1 3 | 115 31 | (+) 4495 | -0.008722 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 7786 | -0.005510 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 8076 | -0.006595 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 8076 | -0.005510 | | 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.021791 | | 3 5 1 6 | 1 11 2 1 | 16 121 | (+) 17536 | -0.005812 | | 3 5 1 6 | 1 11 3 1 | 31 121 | (+) 17551 | 0.011069 | | 3 5 1 6 | 1 13 3 1 | 31 123 | (+) 17843 | -0.008722 | | 4 1 1 1 | 2 22 2 2 | 10 49 | (-) 26126 | 0.013663 | | 4 1 1 1 | 4 22 2 2 | 12 49 | (-) 26128 | 0.007141 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.018574 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (-) 26227 | 0.019242 | | 4 1 1 1 | 4 23 2 2 | 12 50 | (+) 26228 | 0.009065 | | 4 1 1 1 | 4 23 2 2 | 12 50 | (-) 26228 | -0.008269 | | 4 1 1 1 | 6 24 2 3 | 14 78 | (+) 29030 | 0.005340 | | 4 1 1 1 | 7 25 3 3 | 23 79 | (+) 29139 | -0.006515 | | 4 1 1 1 | 7 25 3 3 | 23 79 | (-) 29139 | 0.009193 | | 3 1 2 1 | 1 22 1 2 | 25 49 | (-) 26141 | 0.013195 | | 3 1 2 1 | 3 22 1 2 | 27 49 | (+) 26143 | -0.008652 | | 3 1 2 1 | 3 22 1 2 | 27 49 | (-) 26143 | 0.007330 | | 3 1 2 1 | 14 24 1 3 | 38 78 | (+) 29054 | -0.007606 | | 3 1 2 1 | 14 24 1 3 | 38 78 | (-) 29054 | 0.010446 | | 3 1 2 1 | 15 24 1 3 | 39 78 | (+) 29055 | -0.007034 | | 3 1 2 1 | 15 24 1 3 | 39 78 | (-) 29055 | 0.007546 | | 3 1 2 1 | 1 25 1 3 | 25 79 | (-) 29141 | -0.007515 | | 2 1 3 1 | 3 24 1 3 | 42 78 | (+) 29058 | -0.006110 | | 2 1 3 1 | 3 24 1 3 | 42 78 | (-) 29058 | 0.006880 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.018573 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (-) 29167 | 0.019242 | | 2 1 3 1 | 13 25 1 3 | 52 79 | (+) 29168 | 0.009064 | | 2 1 3 1 | 13 25 1 3 | 52 79 | (-) 29168 | -0.008268 | | 8 1 5 1 | 5 21 1 2 | 59 48 | (+) 26075 | 0.005340 | | 8 1 5 1 | 6 22 2 2 | 68 49 | (+) 26184 | -0.006516 | | 8 1 5 1 | 6 22 2 2 | 68 49 | (-) 26184 | 0.009194 | | 8 1 5 1 | 8 22 2 2 | 70 49 | (-) 26186 | -0.007515 | | 8 1 5 1 | 3 24 2 3 | 65 78 | (-) 29081 | 0.013194 | | 8 1 5 1 | 5 24 2 3 | 67 78 | (-) 29083 | 0.007329 | | 8 1 5 1 | 4 25 2 3 | 66 79 | (+) 29182 | -0.006115 | | 8 1 5 1 | 4 25 2 3 | 66 79 | (-) 29182 | 0.020952 | | 8 1 5 1 | 5 25 2 3 | 67 79 | (-) 29183 | -0.009181 | | 7 1 6 1 | 13 21 1 2 | 83 48 | (+) 26099 | -0.007606 | | 7 1 6 1 | 13 21 1 2 | 83 48 | (-) 26099 | 0.010447 | | 7 1 6 1 | 14 21 1 2 | 84 48 | (+) 26100 | -0.007034 | | 7 1 6 1 | 14 21 1 2 | 84 48 | (-) 26100 | 0.007546 | | 7 1 6 1 | 10 24 1 3 | 80 78 | (-) 29096 | 0.013663 | | 7 1 6 1 | 12 24 1 3 | 82 78 | (-) 29098 | 0.007141 | | 6 1 7 1 | 2 21 1 2 | 87 48 | (+) 26103 | -0.006110 | | 6 1 7 1 | 2 21 1 2 | 87 48 | (-) 26103 | 0.006881 | | 6 1 7 1 | 11 22 1 2 | 96 49 | (+) 26212 | -0.006115 | | 6 1 7 1 | 11 22 1 2 | 96 49 | (-) 26212 | 0.020952 | | 6 1 7 1 | 12 22 1 2 | 97 49 | (-) 26213 | -0.009181 | | 8 2 5 2 | 5 1 1 1 | 59 82 | (+) 29475 | 0.008651 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.011860 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.011858 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.006370 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.005920 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.005274 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.006371 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.005921 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.005274 | | 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.021999 | | 8 1 1 5 | 3 26 3 1 | 19 140 | (-) 76251 | 0.011497 | | 8 1 1 5 | 5 26 3 1 | 21 140 | (-) 76253 | -0.010004 | | 8 1 1 5 | 2 27 1 1 | 2 141 | (+) 76334 | -0.009950 | | 8 1 1 5 | 2 27 1 1 | 2 141 | (-) 76334 | 0.012465 | | 8 1 1 5 | 6 27 1 1 | 6 141 | (-) 76338 | 0.005500 | | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.018316 | | 7 1 2 5 | 6 27 1 1 | 30 141 | (-) 76362 | 0.013500 | | 7 1 2 5 | 7 27 1 1 | 31 141 | (-) 76363 | 0.011016 | | 7 1 2 5 | 9 27 1 1 | 33 141 | (-) 76365 | -0.005746 | | 6 1 3 5 | 6 26 1 1 | 45 140 | (-) 76277 | 0.014057 | | 6 1 3 5 | 7 26 1 1 | 46 140 | (-) 76278 | -0.006450 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.014565 | | 6 1 3 5 | 6 27 1 1 | 45 141 | (+) 76377 | -0.010981 | | 6 1 3 5 | 6 27 1 1 | 45 141 | (-) 76377 | 0.011882 | | 6 1 3 5 | 7 27 1 1 | 46 141 | (+) 76378 | -0.008170 | | 6 1 3 5 | 7 27 1 1 | 46 141 | (-) 76378 | 0.009423 | | 4 1 5 5 | 6 26 1 1 | 60 140 | (-) 76292 | 0.011393 | | 4 1 5 5 | 7 26 1 1 | 61 140 | (-) 76293 | -0.005293 | | 2 1 7 5 | 4 25 1 1 | 89 139 | (-) 76221 | 0.006472 | | 2 1 7 5 | 5 25 1 1 | 90 139 | (-) 76222 | 0.008303 | | 2 1 7 5 | 6 25 1 1 | 91 139 | (-) 76223 | -0.010019 | | 8 2 1 6 | 7 2 2 1 | 15 170 | (-) 79247 | 0.011392 | | 8 2 1 6 | 8 2 2 1 | 16 170 | (-) 79248 | -0.005293 | | 8 2 1 6 | 1 3 1 1 | 1 171 | (-) 79333 | 0.009423 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.018314 | | 8 2 1 6 | 7 3 2 1 | 15 171 | (-) 79347 | 0.013500 | | 8 2 1 6 | 8 3 2 1 | 16 171 | (-) 79348 | 0.011015 | | 8 2 1 6 | 2 3 3 1 | 18 171 | (-) 79350 | -0.005746 | | 7 2 2 6 | 6 2 1 1 | 30 170 | (-) 79262 | 0.014057 | | 7 2 2 6 | 7 2 1 1 | 31 170 | (-) 79263 | -0.006450 | | 4 2 5 6 | 5 1 1 1 | 59 169 | (-) 79191 | 0.006472 | | 4 2 5 6 | 6 1 1 1 | 60 169 | (-) 79192 | 0.008302 | | 4 2 5 6 | 7 1 1 1 | 61 169 | (-) 79193 | -0.010018 | | 3 2 6 6 | 2 2 1 1 | 72 170 | (+) 79304 | -0.009950 | | 3 2 6 6 | 2 2 1 1 | 72 170 | (-) 79304 | 0.012465 | | 3 2 6 6 | 6 2 1 1 | 76 170 | (-) 79308 | 0.005500 | | 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.021997 | | 2 2 7 6 | 4 1 1 1 | 89 169 | (-) 79221 | 0.011496 | | 2 2 7 6 | 6 1 1 1 | 91 169 | (-) 79223 | -0.010004 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.014564 | | 2 2 7 6 | 15 2 1 1 | 100 170 | (-) 79332 | 0.011881 | | 2 2 7 6 | 12 4 1 1 | 97 172 | (+) 79529 | 0.010981 | | 2 2 7 6 | 10 6 1 1 | 95 174 | (+) 79727 | 0.008170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.005157 ******************************************************************************* -------------------------- 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.184 Start vector guessed from diagonal ... selected element no.169 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 0.6132164639 16.6864688037 2 0.6369319400 17.3317997340 3 0.9699220990 26.3929228901 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.425161475153203 @@ 5 2 -198.401445999111758 @@ 5 3 -198.068455840058846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7290 % Double Excitation Contribution : 3.2710 % ||T1||/||T2|| : 5.4380 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 | | 0.693568 | | 3 7 | 1 1 | 184 | | -0.693568 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.036339 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.051414 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.045002 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.051414 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.036339 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.045002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3535 % Double Excitation Contribution : 3.6465 % ||T1||/||T2|| : 5.1404 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 | | 0.690760 | | 3 7 | 1 1 | 184 | | 0.690760 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.052324 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.042581 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.045403 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.042581 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.052324 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.045403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196320 Printed all double excitations greater than 0.038192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3684 % Double Excitation Contribution : 3.6316 % ||T1||/||T2|| : 5.1513 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 | | 0.962276 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.053274 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.055112 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.055112 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.054120 | | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | -0.039373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196335 Printed all double excitations greater than 0.038113 ******************************************************************************* -------------------------- 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.184 Start vector guessed from diagonal ... selected element no.169 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 0.5835563332 15.8793755906 2 0.6028848524 16.4053313539 3 0.9454753045 25.7276917711 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.454821605884803 @@ 5 2 -198.435493086646346 @@ 5 3 -198.092902634601842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9906 % Double Excitation Contribution (+/-): 0.3727 % / 0.6367 % ||T1||/||T2|| : 9.9030 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 | | 0.696712 | | 3 7 | 1 1 | 184 | | 0.696712 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.020586 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.020586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8944 % Double Excitation Contribution (+/-): 0.3498 % / 0.7558 % ||T1||/||T2|| : 9.4577 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 | | -0.700211 | | 3 7 | 1 1 | 184 | | 0.700211 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.021172 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.021172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8088 % Double Excitation Contribution (+/-): 0.4336 % / 0.7576 % ||T1||/||T2|| : 9.1074 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 | | 0.956291 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.022928 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.023720 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.026498 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.023720 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.026498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021829 ******************************************************************************* -------------------------- 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 0.5350360878 14.5590725526 2 0.7014767274 19.0881527442 3 1.0112581425 27.5177338516 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.503341851230488 @@ 6 2 -198.336901211657278 @@ 6 3 -198.027119796555695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6604 % Double Excitation Contribution : 3.3396 % ||T1||/||T2|| : 5.3800 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 | | 0.967050 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.037224 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.050075 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.042380 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.037283 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.061130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196632 Printed all double excitations greater than 0.036549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4282 % Double Excitation Contribution : 3.5718 % ||T1||/||T2|| : 5.1958 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 | | 0.963299 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.066157 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.056289 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.043414 | | 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.038543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9551 % Double Excitation Contribution : 5.0449 % ||T1||/||T2|| : 4.3384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.951163 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.061764 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.056627 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.046390 | | 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.064121 | | 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.056387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044922 ******************************************************************************* -------------------------- 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 0.5215069034 14.1909247170 2 0.6986518504 19.0112839297 3 0.9914287326 26.9781481592 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.516871035661353 @@ 6 2 -198.339726088697375 @@ 6 3 -198.046949206491377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8909 % Double Excitation Contribution (+/-): 0.3606 % / 0.7486 % ||T1||/||T2|| : 9.4425 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 | | 0.980034 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.021579 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.025094 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.027442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7712 % Double Excitation Contribution (+/-): 0.3915 % / 0.8373 % ||T1||/||T2|| : 8.9657 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 | | 0.978131 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.031499 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.025462 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.028427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2633 % Double Excitation Contribution (+/-): 0.5658 % / 1.1709 % ||T1||/||T2|| : 7.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.942235 | | 5 2 | 3 1 | 48 | | -0.210334 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.030568 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.029542 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.027200 | | 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.030429 | | 4 1 7 1 | 4 8 1 3 | 142 62 | (-) 37956 | 0.026760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026357 ******************************************************************************* -------------------------- 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 0.5350360878 14.5590725526 2 0.7014767274 19.0881527442 3 1.0112581425 27.5177338516 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.503341851230488 @@ 7 2 -198.336901211657278 @@ 7 3 -198.027119796555695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6604 % Double Excitation Contribution : 3.3396 % ||T1||/||T2|| : 5.3800 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 | | 0.967050 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.037224 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.037283 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.042380 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.050075 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.061130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196632 Printed all double excitations greater than 0.036549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4282 % Double Excitation Contribution : 3.5718 % ||T1||/||T2|| : 5.1958 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 | | 0.963299 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.056289 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.066157 | | 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.038543 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.043414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9551 % Double Excitation Contribution : 5.0449 % ||T1||/||T2|| : 4.3384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.951163 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.061764 | | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.046390 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.056627 | | 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.056387 | | 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.064121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044922 ******************************************************************************* -------------------------- 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 0.5215069034 14.1909247170 2 0.6986518504 19.0112839297 3 0.9914287326 26.9781481592 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.516871035661353 @@ 7 2 -198.339726088697375 @@ 7 3 -198.046949206491377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8909 % Double Excitation Contribution (+/-): 0.3606 % / 0.7486 % ||T1||/||T2|| : 9.4425 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 | | 0.980034 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.021579 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.025094 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.027442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7712 % Double Excitation Contribution (+/-): 0.3915 % / 0.8373 % ||T1||/||T2|| : 8.9657 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 | | 0.978131 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.025462 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.028427 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.031499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2633 % Double Excitation Contribution (+/-): 0.5658 % / 1.1709 % ||T1||/||T2|| : 7.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.942235 | | 5 3 | 3 1 | 56 | | -0.210334 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.030568 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.029542 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.027200 | | 3 1 5 1 | 1 19 2 3 | 97 73 | (-) 54117 | 0.026760 | | 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.030429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026357 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6132160331 16.6864570804 2 0.6167802073 16.7834431930 3 1.2841982190 34.9448111391 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.425161905977234 @@ 8 2 -198.421597731811858 @@ 8 3 -197.754179720070908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7290 % Double Excitation Contribution : 3.2710 % ||T1||/||T2|| : 5.4380 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 | | 0.693554 | | 3 6 | 1 1 | 71 | | 0.693583 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.042476 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.038862 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.038863 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.042477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8219 % Double Excitation Contribution : 3.1781 % ||T1||/||T2|| : 5.5195 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 | | 0.693798 | | 3 6 | 1 1 | 71 | | -0.693720 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.042350 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.037509 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.037514 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.042355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0719 % Double Excitation Contribution : 4.9281 % ||T1||/||T2|| : 4.3922 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 | | 0.687488 | | 7 2 | 1 1 | 25 | | 0.687448 | +-----------------------------------------------------------------------------+ | 4 1 5 1 | 4 25 2 3 | 66 79 | 70298 | -0.046347 | | 2 1 7 1 | 11 22 1 2 | 96 49 | 67328 | -0.046345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195010 Printed all double excitations greater than 0.044399 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6028840639 16.4053098969 2 0.6177980421 16.8111398868 3 1.2770589235 34.7505410263 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.435493875175894 @@ 8 2 -198.420579897012828 @@ 8 3 -197.761319015570251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8944 % Double Excitation Contribution (+/-): 0.3498 % / 0.7558 % ||T1||/||T2|| : 9.4577 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 | | 0.700211 | | 3 6 | 1 1 | 71 | | 0.700212 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.004522 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.004522 | | 5 4 1 1 | 27 8 2 2 | 55 16 | (-) 3025 | 0.007416 | | 5 4 1 1 | 14 8 3 2 | 70 16 | (-) 3040 | 0.007416 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.006041 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.006041 | | 5 3 1 2 | 27 6 3 1 | 83 30 | (-) 5825 | -0.007088 | | 6 3 2 2 | 14 6 1 1 | 98 30 | (-) 5840 | -0.007088 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.007187 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007187 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.013536 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.013536 | | 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | 0.004756 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | -0.005765 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.007023 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008643 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.008643 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.007023 | | 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | 0.004756 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.007656 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007655 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.008104 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | -0.006387 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.016866 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | -0.008241 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005607 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006668 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007197 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007345 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | -0.008118 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | -0.008521 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.008521 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | -0.007197 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | -0.007345 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.006387 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | -0.005607 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006668 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | 0.004467 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | -0.008103 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.007799 | | 1 6 5 7 | 14 10 1 1 | 128 95 | (-) 18740 | 0.004629 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.007799 | | 3 6 7 7 | 14 2 1 1 | 197 87 | (-) 17225 | 0.004629 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.013613 | | 6 4 1 2 | 1 3 2 1 | 16 48 | (+) 26678 | -0.005188 | | 6 4 1 2 | 1 3 3 1 | 31 48 | (+) 26693 | 0.007563 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.006420 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | 0.004839 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004829 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.006916 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004792 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.004885 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005557 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (+) 33936 | -0.005437 | | 1 7 6 5 | 11 2 1 2 | 122 97 | (-) 33938 | 0.004315 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.004451 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.004537 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.006869 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.004616 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.013613 | | 7 1 1 2 | 1 11 2 1 | 16 56 | (+) 49162 | -0.005188 | | 7 1 1 2 | 1 11 3 1 | 31 56 | (+) 49177 | 0.007563 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.006420 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.004839 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.006916 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.004792 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.004829 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.005558 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (+) 55244 | -0.005438 | | 4 6 6 5 | 3 2 1 2 | 114 97 | (-) 55246 | -0.004315 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.004885 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.004537 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | 0.004451 | | 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.004616 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | 0.005765 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.008767 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006086 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.008273 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.012318 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.006410 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.006371 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | -0.005761 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.006784 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.020434 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008402 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | -0.004467 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.013866 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.008118 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.007853 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.016867 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.018614 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.008241 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.007685 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.009177 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.013453 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007644 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006410 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.006371 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.005762 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.006784 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.018614 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | -0.007685 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009177 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | 0.013453 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007644 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.020435 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | -0.008402 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | 0.013866 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007853 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008767 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008273 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.012318 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.006086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.004206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8252 % Double Excitation Contribution (+/-): 0.3698 % / 0.8050 % ||T1||/||T2|| : 9.1716 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 | | 0.700937 | | 3 6 | 1 1 | 71 | | -0.700934 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.004564 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.004564 | | 5 4 1 1 | 27 8 2 2 | 55 16 | (-) 3025 | -0.007480 | | 5 4 1 1 | 14 8 3 2 | 70 16 | (-) 3040 | 0.007481 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.006097 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.006097 | | 5 3 1 2 | 27 6 3 1 | 83 30 | (-) 5825 | 0.007180 | | 6 3 2 2 | 14 6 1 1 | 98 30 | (-) 5840 | -0.007180 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.007248 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007249 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.013693 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.013693 | | 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | -0.004799 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.005922 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.007123 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008794 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.008794 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.007123 | | 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | 0.004799 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007738 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007738 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.009945 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | -0.007794 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.017542 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | -0.008772 | | 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.004709 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.006505 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006470 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.007564 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007598 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | -0.008221 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | -0.008619 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008619 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | -0.007564 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | -0.007598 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.007794 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.006505 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.006470 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | 0.004512 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | -0.009945 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.007930 | | 1 6 5 7 | 14 10 1 1 | 128 95 | (-) 18740 | 0.004662 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.007929 | | 3 6 7 7 | 14 2 1 1 | 197 87 | (-) 17225 | -0.004662 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.013779 | | 6 4 1 2 | 1 3 2 1 | 16 48 | (+) 26678 | 0.005231 | | 6 4 1 2 | 1 3 3 1 | 31 48 | (+) 26693 | -0.007647 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.006474 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | 0.004877 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004849 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.006999 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004849 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.004363 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005615 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (+) 33936 | -0.005504 | | 1 7 6 5 | 11 2 1 2 | 122 97 | (-) 33938 | 0.004363 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.004490 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.004490 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.007121 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.005930 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.013779 | | 7 1 1 2 | 1 11 2 1 | 16 56 | (+) 49162 | -0.005231 | | 7 1 1 2 | 1 11 3 1 | 31 56 | (+) 49177 | 0.007647 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.006474 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.004877 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.006999 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.004849 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.004849 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | -0.005615 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (+) 55244 | 0.005504 | | 4 6 6 5 | 3 2 1 2 | 114 97 | (-) 55246 | 0.004363 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | 0.004363 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.004491 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | 0.004491 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.005930 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | 0.005922 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.008860 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006142 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.008378 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.012463 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.006480 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.006444 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | 0.005812 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006838 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.020798 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008487 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | 0.004513 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.015784 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.008221 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.007973 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.017541 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.019579 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.008772 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.007533 | | 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.004709 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.009289 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.013633 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007690 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006480 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.006444 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.005812 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.006838 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.019580 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | -0.007533 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009289 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | 0.013632 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007690 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.020799 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | -0.008487 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | 0.015783 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007973 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008860 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008378 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.012462 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.006142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.004336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2942 % Double Excitation Contribution (+/-): 0.5255 % / 1.1802 % ||T1||/||T2|| : 7.5910 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 | | 0.698095 | | 7 2 | 1 1 | 25 | | 0.698068 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 1 8 1 2 | 1 16 | (-) 2971 | -0.008236 | | 5 4 1 1 | 16 8 1 2 | 16 16 | (-) 2986 | -0.008237 | | 6 4 2 1 | 15 7 1 2 | 99 15 | (-) 2871 | -0.006453 | | 7 4 3 1 | 15 7 1 2 | 114 15 | (-) 2886 | -0.006453 | | 7 4 3 1 | 2 8 1 2 | 101 16 | (+) 3071 | 0.005761 | | 7 4 3 1 | 2 8 1 2 | 101 16 | (-) 3071 | 0.009968 | | 1 4 5 1 | 2 8 1 2 | 116 16 | (+) 3086 | 0.005761 | | 1 4 5 1 | 2 8 1 2 | 116 16 | (-) 3086 | 0.009968 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.021582 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.021856 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.021583 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.021857 | | 1 3 5 2 | 15 6 1 1 | 129 30 | (+) 5871 | -0.010988 | | 1 3 5 2 | 15 6 1 1 | 129 30 | (-) 5871 | -0.011310 | | 1 3 5 2 | 3 6 2 1 | 144 30 | (+) 5886 | -0.010988 | | 1 3 5 2 | 3 6 2 1 | 144 30 | (-) 5886 | -0.011310 | | 1 3 5 2 | 17 7 1 1 | 131 31 | (+) 6071 | 0.008729 | | 1 3 5 2 | 17 7 1 1 | 131 31 | (-) 6071 | 0.010004 | | 1 3 5 2 | 5 7 2 1 | 146 31 | (+) 6086 | 0.008729 | | 1 3 5 2 | 5 7 2 1 | 146 31 | (-) 6086 | 0.010005 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.005806 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.005807 | | 5 2 1 3 | 1 5 3 1 | 57 44 | (-) 8571 | 0.006507 | | 5 2 1 3 | 16 5 3 1 | 72 44 | (-) 8586 | 0.005342 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.014750 | | 5 2 1 3 | 27 12 1 1 | 27 51 | (+) 9927 | 0.007800 | | 5 2 1 3 | 15 12 3 1 | 71 51 | (-) 9971 | -0.009736 | | 6 2 2 3 | 2 12 1 1 | 86 51 | (-) 9986 | -0.012428 | | 1 2 5 3 | 14 4 2 1 | 155 43 | (+) 8471 | 0.007035 | | 1 2 5 3 | 14 4 2 1 | 155 43 | (-) 8471 | -0.012427 | | 2 2 6 3 | 2 4 1 1 | 170 43 | (-) 8486 | -0.009736 | | 2 2 6 3 | 3 12 1 1 | 171 51 | (-) 10071 | 0.005342 | | 3 2 7 3 | 3 12 1 1 | 186 51 | (-) 10086 | 0.006507 | | 7 7 3 6 | 14 2 1 1 | 113 72 | (+) 14171 | -0.009929 | | 7 7 3 6 | 14 2 1 1 | 113 72 | (-) 14171 | -0.012505 | | 1 7 5 6 | 14 2 1 1 | 128 72 | (+) 14186 | -0.009929 | | 1 7 5 6 | 14 2 1 1 | 128 72 | (-) 14186 | -0.012505 | | 1 7 5 6 | 3 4 1 1 | 117 74 | (-) 14571 | -0.005540 | | 1 7 5 6 | 18 4 1 1 | 132 74 | (-) 14586 | -0.005540 | | 5 6 1 7 | 13 1 2 1 | 41 86 | (-) 16871 | -0.020623 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.016507 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (-) 16886 | -0.016854 | | 5 6 1 7 | 15 2 2 1 | 43 87 | (-) 17071 | -0.011050 | | 5 6 1 7 | 2 2 3 1 | 58 87 | (+) 17086 | -0.008317 | | 5 6 1 7 | 2 2 3 1 | 58 87 | (-) 17086 | -0.009436 | | 5 6 1 7 | 17 3 2 1 | 45 88 | (-) 17271 | 0.005704 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.005459 | | 5 6 1 7 | 1 9 3 1 | 57 94 | (-) 18471 | -0.011630 | | 5 6 1 7 | 16 9 3 1 | 72 94 | (-) 18486 | -0.013334 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.005459 | | 1 6 5 7 | 27 1 1 1 | 141 86 | (-) 16971 | -0.013334 | | 1 6 5 7 | 15 1 2 1 | 156 86 | (+) 16986 | -0.011036 | | 1 6 5 7 | 15 1 2 1 | 156 86 | (-) 16986 | -0.011630 | | 1 6 5 7 | 14 8 2 1 | 155 93 | (-) 18371 | -0.016851 | | 1 6 5 7 | 16 9 2 1 | 157 94 | (-) 18571 | -0.009435 | | 2 6 6 7 | 2 8 1 1 | 170 93 | (-) 18386 | -0.020626 | | 2 6 6 7 | 4 9 1 1 | 172 94 | (-) 18586 | -0.011050 | | 2 6 6 7 | 6 10 1 1 | 174 95 | (-) 18786 | 0.005705 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.006666 | | 2 4 5 2 | 15 1 1 1 | 96 46 | (+) 26466 | 0.007369 | | 2 4 5 2 | 15 3 1 1 | 96 48 | (+) 26758 | -0.005668 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.006666 | | 3 1 5 2 | 15 9 1 1 | 96 54 | (+) 48950 | 0.007369 | | 3 1 5 2 | 15 11 1 1 | 96 56 | (+) 49242 | -0.005669 | | 8 1 1 1 | 2 22 2 2 | 10 49 | (-) 67242 | 0.015303 | | 8 1 1 1 | 4 22 2 2 | 12 49 | (-) 67244 | 0.006931 | | 8 1 1 1 | 3 23 2 2 | 11 50 | (-) 67343 | 0.019073 | | 8 1 1 1 | 4 23 2 2 | 12 50 | (+) 67344 | 0.010708 | | 8 1 1 1 | 4 23 2 2 | 12 50 | (-) 67344 | -0.008827 | | 8 1 1 1 | 7 25 3 3 | 23 79 | (-) 70255 | 0.010371 | | 7 1 2 1 | 1 22 1 2 | 25 49 | (-) 67257 | 0.014235 | | 7 1 2 1 | 3 22 1 2 | 27 49 | (-) 67259 | 0.006735 | | 7 1 2 1 | 14 24 1 3 | 38 78 | (+) 70170 | -0.008767 | | 7 1 2 1 | 14 24 1 3 | 38 78 | (-) 70170 | 0.010425 | | 7 1 2 1 | 15 24 1 3 | 39 78 | (+) 70171 | -0.007405 | | 7 1 2 1 | 15 24 1 3 | 39 78 | (-) 70171 | 0.009343 | | 7 1 2 1 | 1 25 1 3 | 25 79 | (-) 70257 | -0.008271 | | 6 1 3 1 | 3 24 1 3 | 42 78 | (+) 70174 | -0.006850 | | 6 1 3 1 | 3 24 1 3 | 42 78 | (-) 70174 | 0.007524 | | 6 1 3 1 | 12 25 1 3 | 51 79 | (-) 70283 | 0.019073 | | 6 1 3 1 | 13 25 1 3 | 52 79 | (+) 70284 | 0.010708 | | 6 1 3 1 | 13 25 1 3 | 52 79 | (-) 70284 | -0.008828 | | 4 1 5 1 | 6 22 2 2 | 68 49 | (-) 67300 | 0.010371 | | 4 1 5 1 | 8 22 2 2 | 70 49 | (-) 67302 | -0.008271 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | -0.014751 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (-) 70197 | 0.014235 | | 4 1 5 1 | 5 24 2 3 | 67 78 | (+) 70199 | -0.007801 | | 4 1 5 1 | 5 24 2 3 | 67 78 | (-) 70199 | 0.006736 | | 4 1 5 1 | 4 25 2 3 | 66 79 | (+) 70298 | -0.007035 | | 4 1 5 1 | 4 25 2 3 | 66 79 | (-) 70298 | 0.020723 | | 4 1 5 1 | 5 25 2 3 | 67 79 | (-) 70299 | -0.009751 | | 3 1 6 1 | 13 21 1 2 | 83 48 | (+) 67215 | -0.008767 | | 3 1 6 1 | 13 21 1 2 | 83 48 | (-) 67215 | 0.010425 | | 3 1 6 1 | 14 21 1 2 | 84 48 | (+) 67216 | -0.007405 | | 3 1 6 1 | 14 21 1 2 | 84 48 | (-) 67216 | 0.009342 | | 3 1 6 1 | 10 24 1 3 | 80 78 | (-) 70212 | 0.015304 | | 3 1 6 1 | 12 24 1 3 | 82 78 | (-) 70214 | 0.006932 | | 2 1 7 1 | 2 21 1 2 | 87 48 | (+) 67219 | -0.006849 | | 2 1 7 1 | 2 21 1 2 | 87 48 | (-) 67219 | 0.007523 | | 2 1 7 1 | 11 22 1 2 | 96 49 | (-) 67328 | 0.020723 | | 2 1 7 1 | 12 22 1 2 | 97 49 | (-) 67329 | -0.009750 | | 4 5 5 5 | 8 3 2 2 | 70 142 | (+) 76602 | 0.011035 | | 4 5 5 5 | 5 5 2 2 | 67 144 | (+) 76799 | 0.008316 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.016504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.005224 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.0383779390769803 Iter. 1: Coupled cluster CCSD energy : -199.0352304086223398 Iter. 2: Coupled cluster CCSD energy : -199.0400782795097427 Iter. 3: Coupled cluster CCSD energy : -199.0405436067524931 Iter. 4: Coupled cluster CCSD energy : -199.0405186481676196 Iter. 5: Coupled cluster CCSD energy : -199.0405375969000374 Iter. 6: Coupled cluster CCSD energy : -199.0405371722646350 Iter. 7: Coupled cluster CCSD energy : -199.0405367718133505 Iter. 8: Coupled cluster CCSD energy : -199.0405367103787455 Iter. 9: Coupled cluster CCSD energy : -199.0405366779417307 Iter. 10: Coupled cluster CCSD energy : -199.0405366769273598 CCSD energy converged to within 0.10D-07 is -199.040536676927 Final 2-norm of the CC vector function: 2.25313021D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4297190897 Total RSTAR energy: -199.0383779391 Total CCSD energy: -199.0405366769 +--------------------------------------------+ ! 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 0.8013816258 21.8067033175 2 0.8717770878 23.7222612805 3 1.0303287694 28.0366720068 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.239155051161674 @@ 1 2 -198.168759589165290 @@ 1 3 -198.010207907524148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1070 % Double Excitation Contribution : 2.8930 % ||T1||/||T2|| : 5.7937 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 | | 0.692143 | | 7 7 | 1 1 | 183 | | -0.692143 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.035374 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.035374 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.045986 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.045986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197086 Printed all double excitations greater than 0.034017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6516 % Double Excitation Contribution : 3.3484 % ||T1||/||T2|| : 5.3726 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 | | 0.676062 | | 7 7 | 1 1 | 183 | | 0.676062 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.044708 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.067260 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.044708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6573 % Double Excitation Contribution : 3.3427 % ||T1||/||T2|| : 5.3774 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 | | 0.944139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.042925 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.045628 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.045628 | | 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.048706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.196629 Printed all double excitations greater than 0.036566 -------------------------- 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 0.7632764631 20.7698090958 2 0.7869097232 21.4129028163 3 0.9795864164 26.6559023444 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.277260213828697 @@ 1 2 -198.253626953738006 @@ 1 3 -198.060950260494991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1666 % Double Excitation Contribution (+/-): 0.3710 % / 0.4625 % ||T1||/||T2|| : 10.9081 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 | | 0.682422 | | 7 7 | 1 1 | 183 | | 0.682422 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.029640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0352 % Double Excitation Contribution (+/-): 0.2510 % / 0.7138 % ||T1||/||T2|| : 10.1317 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 | | -0.695397 | | 7 7 | 1 1 | 183 | | 0.695397 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.035896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9447 % Double Excitation Contribution (+/-): 0.3065 % / 0.7488 % ||T1||/||T2|| : 9.6828 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 | | 0.957501 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.023665 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.023665 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.027202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020546 ******************************************************************************* -------------------------- 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 0.5317128829 14.4686435454 2 0.8306745322 22.6038038495 3 1.0344657417 28.1492447499 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.508823794048652 @@ 2 2 -198.209862144712872 @@ 2 3 -198.006070935210630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7086 % Double Excitation Contribution : 3.2914 % ||T1||/||T2|| : 5.4206 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 | | 0.964959 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.043773 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.062733 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.049449 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.038709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196681 Printed all double excitations greater than 0.036284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2777 % Double Excitation Contribution : 2.7223 % ||T1||/||T2|| : 5.9777 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 | | 0.876826 | | 5 6 | 3 1 | 113 | | -0.390250 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.034700 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.034260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197259 Printed all double excitations greater than 0.032999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1026 % Double Excitation Contribution : 4.8974 % ||T1||/||T2|| : 4.4067 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 | | 0.940066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.046186 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.055507 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.060071 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.065144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.044260 ******************************************************************************* -------------------------- 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 0.5055801837 13.7575366264 2 0.7759805870 21.1155058933 3 1.0064530408 27.3869803831 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.534956493271977 @@ 2 2 -198.264556089891613 @@ 2 3 -198.034083636106033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9760 % Double Excitation Contribution (+/-): 0.2861 % / 0.7378 % ||T1||/||T2|| : 9.8316 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 | | 0.953220 | | 5 6 | 3 1 | 113 | | -0.206729 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.028653 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.023746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0979 % Double Excitation Contribution (+/-): 0.2222 % / 0.6799 % ||T1||/||T2|| : 10.4813 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 | | -0.232438 | | 5 6 | 2 1 | 112 | | 0.860173 | | 5 6 | 3 1 | 113 | | -0.400211 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 11 11 1 3 | 56 65 | (+) 9400 | -0.004110 | | 1 1 2 1 | 11 11 1 3 | 56 65 | (-) 9400 | -0.005999 | | 6 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.006565 | | 6 1 5 1 | 6 8 2 3 | 101 62 | (+) 9007 | -0.004253 | | 6 1 5 1 | 12 12 2 3 | 107 66 | (+) 9597 | -0.003945 | | 5 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.006125 | | 5 1 6 1 | 17 8 1 3 | 127 62 | (+) 9033 | 0.004032 | | 2 3 1 3 | 2 3 2 1 | 17 99 | (+) 14325 | 0.004110 | | 2 3 1 3 | 2 3 2 1 | 17 99 | (-) 14325 | 0.005999 | | 2 5 1 5 | 13 11 1 2 | 13 150 | (+) 21767 | 0.008312 | | 2 5 1 5 | 13 11 1 2 | 13 150 | (-) 21767 | -0.010875 | | 2 5 1 5 | 15 11 1 2 | 15 150 | (-) 21769 | -0.004951 | | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.005172 | | 2 5 1 5 | 12 12 2 2 | 27 151 | (+) 21927 | 0.005069 | | 2 5 1 5 | 2 12 3 2 | 32 151 | (+) 21932 | 0.004349 | | 2 5 1 5 | 13 14 1 2 | 13 153 | (-) 22205 | 0.004944 | | 2 5 1 5 | 14 14 1 2 | 14 153 | (-) 22206 | -0.004810 | | 2 5 1 5 | 14 16 2 2 | 29 155 | (-) 22513 | -0.004980 | | 2 5 1 5 | 15 16 2 2 | 30 155 | (-) 22514 | -0.004444 | | 2 5 1 5 | 3 16 3 2 | 33 155 | (-) 22517 | -0.005087 | | 2 5 1 5 | 11 17 1 2 | 11 156 | (+) 22641 | 0.005954 | | 2 5 1 5 | 11 17 1 2 | 11 156 | (-) 22641 | -0.006816 | | 2 5 1 5 | 12 17 1 2 | 12 156 | (+) 22642 | -0.003811 | | 2 5 1 5 | 12 17 1 2 | 12 156 | (-) 22642 | 0.004719 | | 2 5 1 5 | 12 22 2 2 | 27 161 | (-) 23387 | -0.003911 | | 1 5 2 5 | 11 11 1 2 | 56 150 | (-) 21810 | -0.007532 | | 1 5 2 5 | 12 11 1 2 | 57 150 | (-) 21811 | -0.007785 | | 1 5 2 5 | 13 11 1 2 | 58 150 | (-) 21812 | 0.009857 | | 1 5 2 5 | 4 12 1 2 | 49 151 | (+) 21949 | 0.006627 | | 1 5 2 5 | 5 12 1 2 | 50 151 | (+) 21950 | 0.009260 | | 1 5 2 5 | 6 12 1 2 | 51 151 | (+) 21951 | 0.005623 | | 1 5 2 5 | 10 14 1 2 | 55 153 | (+) 22247 | -0.003811 | | 1 5 2 5 | 10 14 1 2 | 55 153 | (-) 22247 | 0.006935 | | 1 5 2 5 | 11 14 1 2 | 56 153 | (-) 22248 | -0.003872 | | 1 5 2 5 | 19 15 1 2 | 64 154 | (-) 22402 | 0.005952 | | 1 5 2 5 | 11 16 1 2 | 56 155 | (+) 22540 | 0.005980 | | 1 5 2 5 | 11 16 1 2 | 56 155 | (-) 22540 | -0.005363 | | 1 5 2 5 | 13 16 1 2 | 58 155 | (+) 22542 | 0.004052 | | 1 5 2 5 | 13 16 1 2 | 58 155 | (-) 22542 | -0.003954 | | 1 5 2 5 | 26 16 1 2 | 71 155 | (+) 22555 | 0.004809 | | 1 5 2 5 | 26 16 1 2 | 71 155 | (-) 22555 | -0.005616 | | 4 5 3 5 | 1 16 1 2 | 73 155 | (-) 22557 | -0.004099 | | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.012820 | | 6 5 5 5 | 5 11 1 2 | 85 150 | (-) 21839 | 0.005897 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.011557 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.015991 | | 6 5 5 5 | 5 11 2 2 | 100 150 | (+) 21854 | -0.004812 | | 6 5 5 5 | 5 11 2 2 | 100 150 | (-) 21854 | 0.006667 | | 6 5 5 5 | 12 12 2 2 | 107 151 | (-) 22007 | 0.003875 | | 6 5 5 5 | 5 13 2 2 | 100 152 | (+) 22146 | -0.007587 | | 6 5 5 5 | 5 13 2 2 | 100 152 | (-) 22146 | 0.005166 | | 6 5 5 5 | 6 13 2 2 | 101 152 | (+) 22147 | -0.003801 | | 6 5 5 5 | 7 13 2 2 | 102 152 | (+) 22148 | -0.004968 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.003904 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.007104 | | 5 5 6 5 | 8 10 1 2 | 118 149 | (+) 21726 | 0.004459 | | 5 5 6 5 | 8 10 1 2 | 118 149 | (-) 21726 | -0.006645 | | 5 5 6 5 | 11 10 1 2 | 121 149 | (+) 21729 | 0.005414 | | 5 5 6 5 | 11 10 1 2 | 121 149 | (-) 21729 | -0.004562 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.009121 | | 5 5 6 5 | 26 12 1 2 | 136 151 | (-) 22036 | -0.004829 | | 5 5 6 5 | 5 13 1 2 | 115 152 | (+) 22161 | -0.003918 | | 5 5 6 5 | 5 13 1 2 | 115 152 | (-) 22161 | 0.006250 | | 5 5 6 5 | 4 16 1 2 | 114 155 | (+) 22598 | 0.005463 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (+) 21752 | 0.007201 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.011789 | | 8 5 7 5 | 8 10 1 2 | 146 149 | (-) 21754 | -0.005612 | | 8 5 7 5 | 4 16 1 2 | 142 155 | (-) 22626 | -0.004130 | | 2 7 1 7 | 10 6 2 1 | 25 188 | (-) 27327 | 0.005952 | | 4 7 3 7 | 4 7 1 1 | 76 189 | (-) 27524 | 0.003911 | | 4 3 1 1 | 8 7 3 3 | 24 37 | (+) 32386 | 0.006440 | | 4 3 1 1 | 8 10 2 3 | 16 40 | (+) 32678 | 0.005791 | | 8 3 5 1 | 8 8 2 3 | 70 38 | (+) 32532 | 0.007904 | | 7 3 6 1 | 1 8 1 3 | 71 38 | (+) 32533 | -0.004219 | | 2 7 3 5 | 1 9 1 2 | 40 104 | (-) 39102 | -0.006275 | | 2 7 3 5 | 2 9 1 2 | 41 104 | (-) 39103 | 0.006837 | | 6 5 1 1 | 10 8 1 3 | 10 64 | (+) 52570 | -0.005954 | | 6 5 1 1 | 10 8 1 3 | 10 64 | (-) 52570 | 0.007883 | | 6 5 1 1 | 11 8 1 3 | 11 64 | (-) 52571 | -0.004098 | | 6 5 1 1 | 5 9 2 3 | 20 65 | (-) 52726 | 0.007757 | | 6 5 1 1 | 6 9 2 3 | 21 65 | (-) 52727 | -0.004212 | | 6 5 1 1 | 1 10 1 3 | 1 66 | (-) 52853 | -0.004385 | | 5 5 2 1 | 7 8 1 3 | 52 64 | (-) 52612 | 0.009567 | | 5 5 2 1 | 11 8 1 3 | 56 64 | (-) 52616 | 0.004549 | | 5 5 2 1 | 2 9 1 3 | 47 65 | (-) 52753 | -0.004916 | | 5 5 2 1 | 17 9 1 3 | 62 65 | (-) 52768 | -0.004245 | | 8 5 3 1 | 6 8 1 3 | 79 64 | (-) 52639 | 0.015489 | | 8 5 3 1 | 7 8 1 3 | 80 64 | (-) 52640 | 0.009142 | | 8 5 3 1 | 8 8 1 3 | 81 64 | (-) 52641 | 0.010945 | | 2 5 5 1 | 4 7 1 3 | 85 63 | (-) 52499 | 0.006351 | | 2 5 5 1 | 5 7 1 3 | 86 63 | (-) 52500 | 0.004351 | | 2 5 5 1 | 6 7 1 3 | 87 63 | (-) 52501 | -0.007779 | | 2 5 5 1 | 2 8 1 3 | 83 64 | (-) 52643 | -0.004607 | | 2 5 5 1 | 13 8 1 3 | 94 64 | (-) 52654 | 0.009650 | | 2 5 5 1 | 14 8 1 3 | 95 64 | (-) 52655 | 0.008012 | | 2 5 5 1 | 15 8 1 3 | 96 64 | (-) 52656 | 0.007092 | | 2 5 5 1 | 8 9 2 3 | 104 65 | (-) 52810 | -0.005367 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.005727 | | 1 5 6 1 | 3 7 1 3 | 114 63 | (-) 52528 | -0.014812 | | 1 5 6 1 | 4 7 1 3 | 115 63 | (-) 52529 | 0.008281 | | 1 5 6 1 | 6 7 1 3 | 117 63 | (-) 52531 | -0.007702 | | 1 5 6 1 | 26 8 1 3 | 137 64 | (-) 52697 | -0.003915 | | 1 5 6 1 | 20 9 1 3 | 131 65 | (-) 52837 | -0.010172 | | 1 5 6 1 | 21 9 1 3 | 132 65 | (-) 52838 | -0.004161 | | 1 5 6 1 | 22 9 1 3 | 133 65 | (-) 52839 | -0.006201 | | 1 5 6 1 | 13 11 1 3 | 124 67 | (+) 53122 | -0.004465 | | 4 5 7 1 | 3 7 1 3 | 141 63 | (-) 52555 | 0.009570 | | 4 5 7 1 | 4 7 1 3 | 142 63 | (-) 52556 | -0.005354 | | 4 5 7 1 | 8 9 1 3 | 146 65 | (-) 52852 | -0.004980 | | 6 1 1 5 | 12 12 3 2 | 42 153 | (-) 65596 | -0.005947 | | 6 1 1 5 | 13 12 3 2 | 43 153 | (-) 65597 | 0.003937 | | 5 1 2 5 | 7 16 1 2 | 52 157 | (-) 66190 | -0.004552 | | 5 1 2 5 | 27 24 1 2 | 72 165 | (-) 67378 | 0.004180 | | 2 1 5 5 | 6 11 2 2 | 102 152 | (-) 65510 | 0.003835 | | 2 1 5 5 | 8 17 2 2 | 104 158 | (-) 66388 | 0.004536 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.012211 | | 1 1 6 5 | 26 10 1 2 | 137 151 | (-) 65399 | 0.007067 | | 1 1 6 5 | 6 11 1 2 | 117 152 | (+) 65525 | -0.004288 | | 1 1 6 5 | 6 11 1 2 | 117 152 | (-) 65525 | 0.005504 | | 3 3 6 5 | 5 7 1 2 | 75 103 | (-) 82545 | -0.004429 | | 3 3 6 5 | 6 7 1 2 | 76 103 | (-) 82546 | 0.004506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.003799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5382 % Double Excitation Contribution (+/-): 0.3782 % / 1.0837 % ||T1||/||T2|| : 8.2102 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 | | 0.890994 | | 1 2 | 2 1 | 47 | | -0.206066 | | 2 1 | 1 3 | 31 | | 0.234212 | | 5 6 | 3 1 | 113 | | -0.269240 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | 0.025598 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.031039 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.030022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024181 ******************************************************************************* -------------------------- 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 0.5317128829 14.4686435454 2 0.8306745322 22.6038038495 3 1.0344657417 28.1492447499 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.508823794048681 @@ 3 2 -198.209862144712872 @@ 3 3 -198.006070935210630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7086 % Double Excitation Contribution : 3.2914 % ||T1||/||T2|| : 5.4206 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 | | 0.964959 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.043773 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.049449 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.062733 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.038709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196681 Printed all double excitations greater than 0.036284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2777 % Double Excitation Contribution : 2.7223 % ||T1||/||T2|| : 5.9777 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 | | 0.876826 | | 5 7 | 3 1 | 121 | | -0.390250 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.034700 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.034260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197259 Printed all double excitations greater than 0.032999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1026 % Double Excitation Contribution : 4.8974 % ||T1||/||T2|| : 4.4067 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 | | 0.940066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.046186 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.055507 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.060071 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.065144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.044260 ******************************************************************************* -------------------------- 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 0.5055801837 13.7575366264 2 0.7759805870 21.1155058933 3 1.0064530408 27.3869803831 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.534956493271977 @@ 3 2 -198.264556089891613 @@ 3 3 -198.034083636106004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9760 % Double Excitation Contribution (+/-): 0.2861 % / 0.7378 % ||T1||/||T2|| : 9.8316 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 | | 0.953220 | | 5 7 | 3 1 | 121 | | -0.206729 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.023746 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.028653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0979 % Double Excitation Contribution (+/-): 0.2222 % / 0.6799 % ||T1||/||T2|| : 10.4813 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 | | -0.232438 | | 5 7 | 2 1 | 120 | | 0.860173 | | 5 7 | 3 1 | 121 | | -0.400211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 22 2 3 | 26 76 | (+) 10976 | 0.004110 | | 3 1 1 1 | 11 22 2 3 | 26 76 | (-) 10976 | 0.005999 | | 1 1 3 1 | 17 19 1 3 | 70 73 | (+) 10582 | 0.006565 | | 1 1 3 1 | 18 19 1 3 | 71 73 | (+) 10583 | -0.004253 | | 1 1 3 1 | 24 23 1 3 | 77 77 | (+) 11173 | -0.003945 | | 7 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.004110 | | 7 1 5 1 | 5 8 2 3 | 100 62 | (-) 9006 | 0.005999 | | 8 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.006125 | | 8 1 6 1 | 2 19 1 3 | 112 73 | (+) 10624 | 0.004032 | | 3 5 1 5 | 11 22 2 2 | 26 161 | (-) 23386 | -0.007532 | | 3 5 1 5 | 12 22 2 2 | 27 161 | (-) 23387 | -0.007785 | | 3 5 1 5 | 13 22 2 2 | 28 161 | (-) 23388 | 0.009857 | | 3 5 1 5 | 2 23 1 2 | 2 162 | (+) 23508 | 0.004349 | | 3 5 1 5 | 4 23 3 2 | 34 162 | (+) 23540 | 0.006627 | | 3 5 1 5 | 5 23 3 2 | 35 162 | (+) 23541 | 0.009260 | | 3 5 1 5 | 6 23 3 2 | 36 162 | (+) 23542 | 0.005623 | | 3 5 1 5 | 10 25 1 2 | 10 164 | (-) 23808 | 0.006935 | | 3 5 1 5 | 11 25 1 2 | 11 164 | (-) 23809 | -0.003872 | | 3 5 1 5 | 4 26 3 2 | 34 165 | (-) 23978 | -0.005952 | | 3 5 1 5 | 3 27 1 2 | 3 166 | (-) 24093 | -0.005087 | | 3 5 1 5 | 11 27 2 2 | 26 166 | (+) 24116 | 0.004809 | | 3 5 1 5 | 11 27 2 2 | 26 166 | (-) 24116 | -0.005616 | | 3 5 1 5 | 13 27 2 2 | 28 166 | (-) 24118 | -0.004099 | | 3 5 1 5 | 11 27 3 2 | 41 166 | (+) 24131 | 0.005980 | | 3 5 1 5 | 11 27 3 2 | 41 166 | (-) 24131 | -0.005363 | | 3 5 1 5 | 13 27 3 2 | 43 166 | (+) 24133 | 0.004052 | | 3 5 1 5 | 13 27 3 2 | 43 166 | (-) 24133 | -0.003954 | | 1 5 3 5 | 4 11 1 2 | 57 150 | (-) 21811 | 0.005952 | | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.015991 | | 1 5 3 5 | 2 22 1 2 | 55 161 | (-) 23415 | 0.006667 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.012820 | | 1 5 3 5 | 17 22 1 2 | 70 161 | (-) 23430 | 0.005897 | | 1 5 3 5 | 24 23 1 2 | 77 162 | (-) 23583 | 0.003875 | | 1 5 3 5 | 17 24 1 2 | 70 163 | (+) 23722 | -0.003918 | | 1 5 3 5 | 17 24 1 2 | 70 163 | (-) 23722 | 0.006250 | | 7 5 5 5 | 13 12 2 2 | 108 151 | (-) 22008 | 0.003911 | | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.003904 | | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.007104 | | 7 5 5 5 | 8 21 1 2 | 88 160 | (+) 23302 | 0.004459 | | 7 5 5 5 | 8 21 1 2 | 88 160 | (-) 23302 | -0.006645 | | 7 5 5 5 | 11 21 1 2 | 91 160 | (+) 23305 | 0.005414 | | 7 5 5 5 | 11 21 1 2 | 91 160 | (-) 23305 | -0.004562 | | 7 5 5 5 | 5 24 1 2 | 85 163 | (+) 23737 | -0.007587 | | 7 5 5 5 | 5 24 1 2 | 85 163 | (-) 23737 | 0.005166 | | 7 5 5 5 | 6 24 1 2 | 86 163 | (+) 23738 | -0.003801 | | 7 5 5 5 | 7 24 1 2 | 87 163 | (+) 23739 | -0.004968 | | 7 5 5 5 | 4 27 1 2 | 84 166 | (+) 24174 | 0.005463 | | 8 5 6 5 | 4 21 1 2 | 114 160 | (+) 23328 | 0.008312 | | 8 5 6 5 | 4 21 1 2 | 114 160 | (-) 23328 | -0.010875 | | 8 5 6 5 | 6 21 1 2 | 116 160 | (-) 23330 | -0.004951 | | 8 5 6 5 | 2 27 1 2 | 112 166 | (-) 24202 | -0.006816 | | 8 5 6 5 | 3 27 1 2 | 113 166 | (-) 24203 | 0.004719 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (+) 23343 | 0.007201 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.011789 | | 5 5 7 5 | 13 21 1 2 | 131 160 | (-) 23345 | -0.005612 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.005172 | | 5 5 7 5 | 25 22 1 2 | 143 161 | (+) 23503 | 0.005069 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.009121 | | 5 5 7 5 | 3 23 1 2 | 121 162 | (-) 23627 | -0.004829 | | 5 5 7 5 | 11 24 1 2 | 129 163 | (-) 23781 | 0.004944 | | 5 5 7 5 | 12 24 1 2 | 130 163 | (-) 23782 | -0.004810 | | 5 5 7 5 | 27 26 1 2 | 145 165 | (-) 24089 | -0.004980 | | 5 5 7 5 | 28 26 1 2 | 146 165 | (-) 24090 | -0.004444 | | 5 5 7 5 | 9 27 1 2 | 127 166 | (-) 24217 | -0.004130 | | 5 6 7 6 | 25 4 1 1 | 143 171 | (-) 24963 | 0.003911 | | 4 1 1 2 | 6 14 1 1 | 6 59 | (+) 34568 | 0.006440 | | 2 1 3 2 | 13 15 1 1 | 52 60 | (+) 34714 | 0.007904 | | 2 1 3 2 | 14 15 1 1 | 53 60 | (+) 34715 | -0.004219 | | 6 1 7 2 | 13 16 1 1 | 98 61 | (+) 34860 | 0.005791 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.011557 | | 4 5 1 6 | 6 16 3 1 | 22 126 | (-) 41284 | -0.006275 | | 4 5 1 6 | 7 16 3 1 | 23 126 | (+) 41285 | 0.003811 | | 4 5 1 6 | 7 16 3 1 | 23 126 | (-) 41285 | 0.006837 | | 3 5 2 6 | 1 16 1 1 | 25 126 | (+) 41287 | -0.005954 | | 8 5 5 6 | 5 17 2 1 | 67 127 | (+) 41429 | 0.004812 | | 7 5 6 6 | 1 17 1 1 | 71 127 | (+) 41433 | 0.003811 | | 7 5 1 1 | 15 19 2 3 | 30 75 | (-) 54196 | 0.009567 | | 7 5 1 1 | 4 19 3 3 | 34 75 | (-) 54200 | 0.004549 | | 7 5 1 1 | 10 20 2 3 | 25 76 | (-) 54337 | -0.004245 | | 7 5 1 1 | 10 20 3 3 | 40 76 | (-) 54352 | -0.004916 | | 5 5 3 1 | 10 18 1 3 | 63 74 | (-) 54083 | 0.006351 | | 5 5 3 1 | 11 18 1 3 | 64 74 | (-) 54084 | 0.004351 | | 5 5 3 1 | 12 18 1 3 | 65 74 | (-) 54085 | -0.007779 | | 5 5 3 1 | 4 19 1 3 | 57 75 | (-) 54223 | 0.009650 | | 5 5 3 1 | 5 19 1 3 | 58 75 | (-) 54224 | 0.008012 | | 5 5 3 1 | 6 19 1 3 | 59 75 | (-) 54225 | 0.007092 | | 5 5 3 1 | 19 19 1 3 | 72 75 | (-) 54238 | 0.015489 | | 5 5 3 1 | 20 19 1 3 | 73 75 | (-) 54239 | 0.009142 | | 5 5 3 1 | 21 19 1 3 | 74 75 | (-) 54240 | 0.010945 | | 5 5 3 1 | 23 19 1 3 | 76 75 | (-) 54242 | -0.004607 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.005727 | | 3 5 5 1 | 11 18 1 3 | 92 74 | (-) 54112 | -0.014812 | | 3 5 5 1 | 12 18 1 3 | 93 74 | (-) 54113 | 0.008281 | | 3 5 5 1 | 14 18 1 3 | 95 74 | (-) 54115 | -0.007702 | | 3 5 5 1 | 1 20 1 3 | 82 76 | (-) 54394 | -0.005367 | | 3 5 5 1 | 13 20 2 3 | 109 76 | (-) 54421 | -0.004980 | | 3 5 5 1 | 14 20 2 3 | 110 76 | (-) 54422 | -0.004385 | | 3 5 5 1 | 6 22 2 3 | 102 78 | (+) 54706 | -0.004465 | | 4 5 6 1 | 8 18 1 3 | 119 74 | (-) 54139 | 0.007883 | | 4 5 6 1 | 4 19 1 3 | 115 75 | (-) 54281 | -0.003915 | | 1 5 7 1 | 1 18 1 3 | 120 74 | (-) 54140 | -0.004098 | | 1 5 7 1 | 15 18 1 3 | 134 74 | (-) 54154 | 0.009570 | | 1 5 7 1 | 16 18 1 3 | 135 74 | (-) 54155 | -0.005354 | | 1 5 7 1 | 25 19 1 3 | 144 75 | (-) 54310 | 0.007757 | | 1 5 7 1 | 26 19 1 3 | 145 75 | (-) 54311 | -0.004212 | | 1 5 7 1 | 5 20 1 3 | 124 76 | (-) 54436 | -0.010172 | | 1 5 7 1 | 6 20 1 3 | 125 76 | (-) 54437 | -0.004161 | | 1 5 7 1 | 7 20 1 3 | 126 76 | (-) 54438 | -0.006201 | | 7 1 1 5 | 5 23 2 2 | 20 164 | (-) 67180 | -0.005947 | | 7 1 1 5 | 6 23 2 2 | 21 164 | (-) 67181 | 0.003937 | | 7 1 1 5 | 15 27 2 2 | 30 168 | (-) 67774 | -0.004552 | | 5 1 3 5 | 27 22 1 2 | 80 163 | (-) 67094 | 0.005504 | | 3 1 5 5 | 14 22 1 2 | 95 163 | (-) 67109 | 0.003835 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.012211 | | 4 1 6 5 | 4 21 1 2 | 115 162 | (-) 66983 | 0.007067 | | 8 2 2 6 | 5 8 1 1 | 50 176 | (-) 68962 | 0.004180 | | 3 2 5 6 | 1 1 1 1 | 82 169 | (-) 67972 | 0.004536 | | 6 5 3 2 | 2 13 1 1 | 41 58 | (+) 78011 | 0.005954 | | 4 1 5 6 | 3 14 1 1 | 57 125 | (-) 84727 | -0.004429 | | 4 1 5 6 | 4 14 1 1 | 58 125 | (-) 84728 | 0.004506 | | 4 1 5 6 | 6 16 2 1 | 68 127 | (+) 84938 | 0.004288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.003799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5382 % Double Excitation Contribution (+/-): 0.3782 % / 1.0837 % ||T1||/||T2|| : 8.2102 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 | | 0.890994 | | 1 3 | 2 1 | 55 | | -0.206066 | | 3 1 | 1 3 | 31 | | 0.234212 | | 5 7 | 3 1 | 121 | | -0.269240 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | 0.025598 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.031039 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.030022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024181 ******************************************************************************* -------------------------- 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 0.8013819093 21.8067110331 2 0.8015576939 21.8114943743 3 1.1077619685 30.1437365386 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.239154767617947 @@ 4 2 -198.238978983060406 @@ 4 3 -197.932774708407635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6324 % Double Excitation Contribution : 3.3676 % ||T1||/||T2|| : 5.3568 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 | | 0.690449 | | 7 6 | 1 1 | 71 | | 0.690449 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.048302 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.043438 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.043438 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.048302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9045 % Double Excitation Contribution : 3.0955 % ||T1||/||T2|| : 5.5951 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 | | -0.690752 | | 7 6 | 1 1 | 71 | | 0.690749 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.041239 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.041239 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.041239 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.041239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9676 % Double Excitation Contribution : 5.0324 % ||T1||/||T2|| : 4.3441 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 | | 0.684926 | | 3 2 | 1 1 | 25 | | 0.684910 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.046391 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.051278 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.051280 | | 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.046392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194903 Printed all double excitations greater than 0.044866 ******************************************************************************* -------------------------- 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 0.7869113350 21.4129466754 2 0.8014902248 21.8096584482 3 1.1007105150 29.9518567280 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.253625341944741 @@ 4 2 -198.239046452104049 @@ 4 3 -197.939826161912436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0353 % Double Excitation Contribution (+/-): 0.2510 % / 0.7137 % ||T1||/||T2|| : 10.1320 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 | | 0.695396 | | 7 6 | 1 1 | 71 | | 0.695396 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.004895 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004720 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.004964 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004525 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | 0.004895 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004964 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004525 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004720 | | 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | 0.004662 | | 8 6 6 5 | 3 1 1 2 | 113 96 | (-) 13983 | -0.004020 | | 8 6 6 5 | 4 1 1 2 | 114 96 | (-) 13984 | -0.004045 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005147 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005147 | | 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | -0.004662 | | 7 5 5 6 | 1 11 2 1 | 96 121 | (-) 17616 | 0.004020 | | 7 5 5 6 | 1 12 2 1 | 96 122 | (-) 17762 | -0.004045 | | 8 5 6 6 | 1 12 1 1 | 111 122 | (+) 17777 | 0.004081 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | 0.006113 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004528 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.006113 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004528 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.004218 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005814 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.010632 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.007576 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008502 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.012446 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.005462 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.007087 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005504 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007138 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.019486 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | -0.009273 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.005599 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.014259 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | 0.008305 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007664 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.016413 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | 0.007628 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | -0.007783 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.010748 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.012675 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006614 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006519 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.005462 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.007087 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005504 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007138 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.016413 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.007783 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.007628 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.010748 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.012675 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.006614 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.006519 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.019486 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.009273 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.005599 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.014259 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.008305 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007664 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.004218 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005814 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.010632 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.008502 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.012446 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.007576 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.011710 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.012569 | | 8 5 1 1 | 3 21 2 2 | 11 49 | (+) 67143 | -0.007207 | | 8 5 1 1 | 3 21 2 2 | 11 49 | (-) 67143 | 0.007081 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005642 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.007003 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.008436 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | 0.007552 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007914 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.005818 | | 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | -0.004448 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.008436 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.007552 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007914 | | 8 5 1 1 | 2 24 2 3 | 10 80 | (-) 70242 | -0.004534 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.005818 | | 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | -0.004448 | | 7 5 2 1 | 1 22 1 2 | 25 50 | (-) 67257 | -0.004534 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.006010 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | 0.006187 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005957 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.005560 | | 6 5 3 1 | 14 22 1 3 | 53 78 | (+) 70085 | 0.003978 | | 6 5 3 1 | 14 22 1 3 | 53 78 | (-) 70085 | -0.006814 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006219 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.005560 | | 3 5 6 1 | 13 20 1 2 | 83 48 | (+) 67115 | 0.003978 | | 3 5 6 1 | 13 20 1 2 | 83 48 | (-) 67115 | -0.006814 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.011710 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.012569 | | 3 5 6 1 | 11 22 1 3 | 81 78 | (+) 70113 | -0.007207 | | 3 5 6 1 | 11 22 1 3 | 81 78 | (-) 70113 | 0.007081 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005642 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.007003 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006219 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.006010 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.006187 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.005957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.003929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9379 % Double Excitation Contribution (+/-): 0.2609 % / 0.8012 % ||T1||/||T2|| : 9.6515 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 | | -0.698036 | | 7 6 | 1 1 | 71 | | 0.698036 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.023078 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.023078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4591 % Double Excitation Contribution (+/-): 0.4002 % / 1.1407 % ||T1||/||T2|| : 7.9936 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 | | 0.694141 | | 3 2 | 1 1 | 25 | | 0.694143 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 2263 | -0.005225 | | 8 2 6 1 | 2 1 1 2 | 112 16 | (-) 2302 | 0.005910 | | 8 2 6 1 | 3 1 1 2 | 113 16 | (-) 2303 | -0.005845 | | 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.020471 | | 8 2 6 1 | 3 1 1 3 | 113 31 | (+) 4493 | 0.012303 | | 8 2 6 1 | 5 1 1 3 | 115 31 | (+) 4495 | -0.007752 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 6586 | 0.005225 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 7786 | -0.006255 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 8076 | -0.006629 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 8076 | -0.006255 | | 8 1 6 2 | 2 9 1 1 | 112 54 | (-) 7850 | -0.005558 | | 3 5 1 6 | 1 10 2 1 | 16 120 | (-) 17390 | -0.005910 | | 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.020471 | | 3 5 1 6 | 1 11 2 1 | 16 121 | (-) 17536 | 0.005845 | | 3 5 1 6 | 1 11 3 1 | 31 121 | (+) 17551 | 0.012303 | | 3 5 1 6 | 1 13 3 1 | 31 123 | (+) 17843 | -0.007752 | | 4 5 2 6 | 1 10 1 1 | 46 120 | (-) 17420 | 0.005558 | | 4 1 1 1 | 2 22 2 2 | 10 49 | (-) 26126 | 0.011087 | | 4 1 1 1 | 4 22 2 2 | 12 49 | (-) 26128 | 0.006425 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.014757 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (-) 26227 | 0.017684 | | 4 1 1 1 | 4 23 2 2 | 12 50 | (+) 26228 | 0.007477 | | 4 1 1 1 | 4 23 2 2 | 12 50 | (-) 26228 | -0.007732 | | 4 1 1 1 | 7 25 3 3 | 23 79 | (+) 29139 | -0.006372 | | 4 1 1 1 | 7 25 3 3 | 23 79 | (-) 29139 | 0.010010 | | 3 1 2 1 | 1 22 1 2 | 25 49 | (-) 26141 | 0.011271 | | 3 1 2 1 | 3 22 1 2 | 27 49 | (+) 26143 | -0.006973 | | 3 1 2 1 | 3 22 1 2 | 27 49 | (-) 26143 | 0.006553 | | 3 1 2 1 | 14 24 1 3 | 38 78 | (+) 29054 | -0.006401 | | 3 1 2 1 | 14 24 1 3 | 38 78 | (-) 29054 | 0.009538 | | 3 1 2 1 | 15 24 1 3 | 39 78 | (+) 29055 | -0.005854 | | 3 1 2 1 | 15 24 1 3 | 39 78 | (-) 29055 | 0.006526 | | 3 1 2 1 | 1 25 1 3 | 25 79 | (+) 29141 | 0.004984 | | 3 1 2 1 | 1 25 1 3 | 25 79 | (-) 29141 | -0.009092 | | 2 1 3 1 | 3 24 1 3 | 42 78 | (+) 29058 | -0.005036 | | 2 1 3 1 | 3 24 1 3 | 42 78 | (-) 29058 | 0.006211 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.014757 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (-) 29167 | 0.017684 | | 2 1 3 1 | 13 25 1 3 | 52 79 | (+) 29168 | 0.007477 | | 2 1 3 1 | 13 25 1 3 | 52 79 | (-) 29168 | -0.007732 | | 8 1 5 1 | 6 22 2 2 | 68 49 | (+) 26184 | -0.006372 | | 8 1 5 1 | 6 22 2 2 | 68 49 | (-) 26184 | 0.010010 | | 8 1 5 1 | 8 22 2 2 | 70 49 | (+) 26186 | 0.004984 | | 8 1 5 1 | 8 22 2 2 | 70 49 | (-) 26186 | -0.009092 | | 8 1 5 1 | 3 24 2 3 | 65 78 | (-) 29081 | 0.011271 | | 8 1 5 1 | 5 24 2 3 | 67 78 | (-) 29083 | 0.006553 | | 8 1 5 1 | 4 25 2 3 | 66 79 | (+) 29182 | -0.008023 | | 8 1 5 1 | 4 25 2 3 | 66 79 | (-) 29182 | 0.020542 | | 8 1 5 1 | 5 25 2 3 | 67 79 | (-) 29183 | -0.009611 | | 7 1 6 1 | 13 21 1 2 | 83 48 | (+) 26099 | -0.006401 | | 7 1 6 1 | 13 21 1 2 | 83 48 | (-) 26099 | 0.009538 | | 7 1 6 1 | 14 21 1 2 | 84 48 | (+) 26100 | -0.005854 | | 7 1 6 1 | 14 21 1 2 | 84 48 | (-) 26100 | 0.006526 | | 7 1 6 1 | 10 24 1 3 | 80 78 | (-) 29096 | 0.011087 | | 7 1 6 1 | 12 24 1 3 | 82 78 | (-) 29098 | 0.006425 | | 6 1 7 1 | 2 21 1 2 | 87 48 | (+) 26103 | -0.005036 | | 6 1 7 1 | 2 21 1 2 | 87 48 | (-) 26103 | 0.006211 | | 6 1 7 1 | 11 22 1 2 | 96 49 | (+) 26212 | -0.008023 | | 6 1 7 1 | 11 22 1 2 | 96 49 | (-) 26212 | 0.020542 | | 6 1 7 1 | 12 22 1 2 | 97 49 | (-) 26213 | -0.009611 | | 8 2 5 2 | 5 1 1 1 | 59 82 | (+) 29475 | 0.006973 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.005057 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.006693 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.006693 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.005057 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.005790 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.005539 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.005178 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.005790 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.005539 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.005178 | | 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.024051 | | 8 1 1 5 | 3 26 3 1 | 19 140 | (-) 76251 | 0.014269 | | 8 1 1 5 | 5 26 3 1 | 21 140 | (-) 76253 | -0.010760 | | 8 1 1 5 | 2 27 1 1 | 2 141 | (+) 76334 | -0.006889 | | 8 1 1 5 | 2 27 1 1 | 2 141 | (-) 76334 | 0.011154 | | 8 1 1 5 | 6 27 1 1 | 6 141 | (-) 76338 | 0.004976 | | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.021199 | | 7 1 2 5 | 6 27 1 1 | 30 141 | (-) 76362 | 0.012744 | | 7 1 2 5 | 7 27 1 1 | 31 141 | (-) 76363 | 0.012555 | | 7 1 2 5 | 9 27 1 1 | 33 141 | (-) 76365 | -0.005828 | | 6 1 3 5 | 6 26 1 1 | 45 140 | (-) 76277 | 0.011425 | | 6 1 3 5 | 7 26 1 1 | 46 140 | (-) 76278 | -0.006464 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.010814 | | 6 1 3 5 | 6 27 1 1 | 45 141 | (+) 76377 | -0.009364 | | 6 1 3 5 | 6 27 1 1 | 45 141 | (-) 76377 | 0.010575 | | 6 1 3 5 | 7 27 1 1 | 46 141 | (+) 76378 | -0.005488 | | 6 1 3 5 | 7 27 1 1 | 46 141 | (-) 76378 | 0.008624 | | 4 1 5 5 | 6 26 1 1 | 60 140 | (-) 76292 | 0.008105 | | 2 1 7 5 | 4 25 1 1 | 89 139 | (-) 76221 | 0.005827 | | 2 1 7 5 | 5 25 1 1 | 90 139 | (-) 76222 | 0.008178 | | 2 1 7 5 | 6 25 1 1 | 91 139 | (-) 76223 | -0.009816 | | 8 2 1 6 | 7 2 2 1 | 15 170 | (-) 79247 | 0.008105 | | 8 2 1 6 | 1 3 1 1 | 1 171 | (-) 79333 | 0.008624 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.021198 | | 8 2 1 6 | 7 3 2 1 | 15 171 | (-) 79347 | 0.012744 | | 8 2 1 6 | 8 3 2 1 | 16 171 | (-) 79348 | 0.012555 | | 8 2 1 6 | 2 3 3 1 | 18 171 | (-) 79350 | -0.005828 | | 7 2 2 6 | 6 2 1 1 | 30 170 | (-) 79262 | 0.011425 | | 7 2 2 6 | 7 2 1 1 | 31 170 | (-) 79263 | -0.006464 | | 4 2 5 6 | 5 1 1 1 | 59 169 | (-) 79191 | 0.005827 | | 4 2 5 6 | 6 1 1 1 | 60 169 | (-) 79192 | 0.008178 | | 4 2 5 6 | 7 1 1 1 | 61 169 | (-) 79193 | -0.009816 | | 3 2 6 6 | 2 2 1 1 | 72 170 | (+) 79304 | -0.006889 | | 3 2 6 6 | 2 2 1 1 | 72 170 | (-) 79304 | 0.011154 | | 3 2 6 6 | 6 2 1 1 | 76 170 | (-) 79308 | 0.004976 | | 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.024051 | | 2 2 7 6 | 4 1 1 1 | 89 169 | (-) 79221 | 0.014268 | | 2 2 7 6 | 6 1 1 1 | 91 169 | (-) 79223 | -0.010760 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.010814 | | 2 2 7 6 | 15 2 1 1 | 100 170 | (-) 79332 | 0.010574 | | 2 2 7 6 | 12 4 1 1 | 97 172 | (+) 79529 | 0.009364 | | 2 2 7 6 | 10 6 1 1 | 95 174 | (+) 79727 | 0.005488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.004965 ******************************************************************************* -------------------------- 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 0.6189339288 16.8420489373 2 0.6466036121 17.5949793196 3 0.9784329998 26.6245162821 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.421602748121273 @@ 5 2 -198.393933064856810 @@ 5 3 -198.062103677096275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8066 % Double Excitation Contribution : 3.1934 % ||T1||/||T2|| : 5.5059 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 | | 0.693525 | | 3 7 | 1 1 | 184 | | -0.693525 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.049170 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.047623 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.049170 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.047623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5903 % Double Excitation Contribution : 3.4097 % ||T1||/||T2|| : 5.3224 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 | | 0.691451 | | 3 7 | 1 1 | 184 | | 0.691451 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048651 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.046180 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.048651 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.046180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196561 Printed all double excitations greater than 0.036931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5187 % Double Excitation Contribution : 3.4813 % ||T1||/||T2|| : 5.2654 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 | | 0.959667 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.055404 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.046042 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.046042 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.056669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196488 Printed all double excitations greater than 0.037317 ******************************************************************************* -------------------------- 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 0.5876150058 15.9898176916 2 0.6082545475 16.5514481903 3 0.9510779460 25.8801474024 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.452921671083146 @@ 5 2 -198.432282129398914 @@ 5 3 -198.089458730919318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0915 % Double Excitation Contribution (+/-): 0.3006 % / 0.6079 % ||T1||/||T2|| : 10.4439 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 | | 0.696362 | | 3 7 | 1 1 | 184 | | 0.696362 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.019850 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.019850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0060 % Double Excitation Contribution (+/-): 0.2650 % / 0.7290 % ||T1||/||T2|| : 9.9801 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 | | -0.700197 | | 3 7 | 1 1 | 184 | | 0.700197 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.020165 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.020165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9458 % Double Excitation Contribution (+/-): 0.3205 % / 0.7337 % ||T1||/||T2|| : 9.6880 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 | | 0.950508 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.024281 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.022610 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.022610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020535 ******************************************************************************* -------------------------- 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 0.5406261650 14.7111862906 2 0.7085177323 19.2797482334 3 1.0217959794 27.8044829806 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.499910511897923 @@ 6 2 -198.332018944621126 @@ 6 3 -198.018740697490642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6841 % Double Excitation Contribution : 3.3159 % ||T1||/||T2|| : 5.3998 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 | | 0.965692 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.037304 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.046423 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.040620 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.062356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196656 Printed all double excitations greater than 0.036419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5708 % Double Excitation Contribution : 3.4292 % ||T1||/||T2|| : 5.3067 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 | | 0.961873 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.064579 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.050664 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.040808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196541 Printed all double excitations greater than 0.037036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9127 % Double Excitation Contribution : 5.0873 % ||T1||/||T2|| : 4.3193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.944016 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.066154 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.067661 | | 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.057372 | | 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.046914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.194846 Printed all double excitations greater than 0.045110 ******************************************************************************* -------------------------- 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 0.5265348812 14.3277429520 2 0.7049435857 19.1824907582 3 0.9999219644 27.2092607535 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.514001795737215 @@ 6 2 -198.335593091178708 @@ 6 3 -198.040614712518902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9856 % Double Excitation Contribution (+/-): 0.2820 % / 0.7324 % ||T1||/||T2|| : 9.8782 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 | | 0.979063 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.023943 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.021472 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.027606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9022 % Double Excitation Contribution (+/-): 0.2954 % / 0.8023 % ||T1||/||T2|| : 9.4918 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 | | 0.976777 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.030340 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.021177 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.025928 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.021461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.020955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3644 % Double Excitation Contribution (+/-): 0.4249 % / 1.2106 % ||T1||/||T2|| : 7.7551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.931300 | | 5 2 | 2 1 | 47 | | 0.217388 | | 5 2 | 3 1 | 48 | | -0.229720 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.033580 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.026702 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.032835 | | 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.027662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025578 ******************************************************************************* -------------------------- 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 0.5406261650 14.7111862906 2 0.7085177323 19.2797482334 3 1.0217959794 27.8044829806 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.499910511897923 @@ 7 2 -198.332018944621126 @@ 7 3 -198.018740697490614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6841 % Double Excitation Contribution : 3.3159 % ||T1||/||T2|| : 5.3998 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 | | 0.965692 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.040620 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.046423 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.037304 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.062356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196656 Printed all double excitations greater than 0.036419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5708 % Double Excitation Contribution : 3.4292 % ||T1||/||T2|| : 5.3067 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 | | 0.961873 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.050664 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.064579 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.040808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196541 Printed all double excitations greater than 0.037036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9127 % Double Excitation Contribution : 5.0873 % ||T1||/||T2|| : 4.3193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.944016 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.066154 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.067661 | | 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.046914 | | 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.057372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.194846 Printed all double excitations greater than 0.045110 ******************************************************************************* -------------------------- 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 0.5265348812 14.3277429520 2 0.7049435857 19.1824907582 3 0.9999219644 27.2092607535 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.514001795737244 @@ 7 2 -198.335593091178708 @@ 7 3 -198.040614712518902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9856 % Double Excitation Contribution (+/-): 0.2820 % / 0.7324 % ||T1||/||T2|| : 9.8782 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 | | 0.979063 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.021472 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.023943 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.027606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9022 % Double Excitation Contribution (+/-): 0.2954 % / 0.8023 % ||T1||/||T2|| : 9.4918 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 | | 0.976777 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.021177 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.025928 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.030340 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.021461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.020955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3644 % Double Excitation Contribution (+/-): 0.4249 % / 1.2106 % ||T1||/||T2|| : 7.7551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.931300 | | 5 3 | 2 1 | 55 | | 0.217388 | | 5 3 | 3 1 | 56 | | -0.229720 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.033580 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.026702 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.032835 | | 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.027662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025578 ******************************************************************************* -------------------------- 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 0.6189342892 16.8420587447 2 0.6227749396 16.9465681589 3 1.2919799660 35.1565632470 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.421602387707424 @@ 8 2 -198.417761737285218 @@ 8 3 -197.748556710905461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8066 % Double Excitation Contribution : 3.1934 % ||T1||/||T2|| : 5.5059 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 | | 0.693525 | | 3 6 | 1 1 | 71 | | 0.693525 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.042577 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.036466 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.036466 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.042577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9396 % Double Excitation Contribution : 3.0604 % ||T1||/||T2|| : 5.6281 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 | | 0.693851 | | 3 6 | 1 1 | 71 | | -0.693851 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.042176 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.035080 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.035080 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.042176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9954 % Double Excitation Contribution : 5.0046 % ||T1||/||T2|| : 4.3568 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 | | 0.686738 | | 7 2 | 1 1 | 25 | | 0.686713 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.046165 | | 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.046167 | | 5 6 1 7 | 13 1 2 1 | 41 86 | 16871 | -0.047123 | | 2 6 6 7 | 2 8 1 1 | 170 93 | 18386 | -0.047125 | | 4 1 5 1 | 4 25 2 3 | 66 79 | 70298 | -0.044951 | | 2 1 7 1 | 11 22 1 2 | 96 49 | 67328 | -0.044949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194931 Printed all double excitations greater than 0.044742 ******************************************************************************* -------------------------- 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 0.6082564542 16.5515000726 2 0.6236247207 16.9696918771 3 1.2845039973 34.9531317907 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.432280222756020 @@ 8 2 -198.416911956252164 @@ 8 3 -197.756032679593204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0060 % Double Excitation Contribution (+/-): 0.2650 % / 0.7289 % ||T1||/||T2|| : 9.9803 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 | | 0.700197 | | 3 6 | 1 1 | 71 | | 0.700197 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.020464 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.020464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9436 % Double Excitation Contribution (+/-): 0.2821 % / 0.7744 % ||T1||/||T2|| : 9.6777 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 | | 0.701001 | | 3 6 | 1 1 | 71 | | -0.701001 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.020630 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.020630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3934 % Double Excitation Contribution (+/-): 0.3975 % / 1.2091 % ||T1||/||T2|| : 7.8258 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 | | 0.697905 | | 7 2 | 1 1 | 25 | | 0.697899 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 1 8 1 2 | 1 16 | (-) 2971 | -0.007822 | | 5 4 1 1 | 16 8 1 2 | 16 16 | (-) 2986 | -0.007822 | | 6 4 2 1 | 15 7 1 2 | 99 15 | (-) 2871 | -0.005614 | | 7 4 3 1 | 15 7 1 2 | 114 15 | (-) 2886 | -0.005614 | | 7 4 3 1 | 2 8 1 2 | 101 16 | (-) 3071 | 0.009536 | | 1 4 5 1 | 2 8 1 2 | 116 16 | (-) 3086 | 0.009536 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.020201 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.023700 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.020201 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.023700 | | 5 3 1 2 | 27 6 3 1 | 83 30 | (-) 5825 | 0.005252 | | 6 3 2 2 | 14 6 1 1 | 98 30 | (-) 5840 | 0.005252 | | 1 3 5 2 | 15 6 1 1 | 129 30 | (+) 5871 | -0.012209 | | 1 3 5 2 | 15 6 1 1 | 129 30 | (-) 5871 | -0.013940 | | 1 3 5 2 | 3 6 2 1 | 144 30 | (+) 5886 | -0.012210 | | 1 3 5 2 | 3 6 2 1 | 144 30 | (-) 5886 | -0.013940 | | 1 3 5 2 | 17 7 1 1 | 131 31 | (+) 6071 | 0.007765 | | 1 3 5 2 | 17 7 1 1 | 131 31 | (-) 6071 | 0.010724 | | 1 3 5 2 | 5 7 2 1 | 146 31 | (+) 6086 | 0.007765 | | 1 3 5 2 | 5 7 2 1 | 146 31 | (-) 6086 | 0.010724 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.005660 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.005660 | | 5 2 1 3 | 1 5 3 1 | 57 44 | (-) 8571 | 0.006323 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.011115 | | 5 2 1 3 | 27 12 1 1 | 27 51 | (+) 9927 | 0.006192 | | 6 2 2 3 | 2 12 1 1 | 86 51 | (-) 9986 | -0.009044 | | 1 2 5 3 | 14 4 2 1 | 155 43 | (+) 8471 | 0.009169 | | 1 2 5 3 | 14 4 2 1 | 155 43 | (-) 8471 | -0.009043 | | 3 2 7 3 | 3 12 1 1 | 186 51 | (-) 10086 | 0.006323 | | 7 7 3 6 | 14 2 1 1 | 113 72 | (+) 14171 | -0.006595 | | 7 7 3 6 | 14 2 1 1 | 113 72 | (-) 14171 | -0.011155 | | 1 7 5 6 | 14 2 1 1 | 128 72 | (+) 14186 | -0.006595 | | 1 7 5 6 | 14 2 1 1 | 128 72 | (-) 14186 | -0.011155 | | 5 6 1 7 | 13 1 2 1 | 41 86 | (-) 16871 | -0.024374 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.010567 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (-) 16886 | -0.016546 | | 5 6 1 7 | 15 2 2 1 | 43 87 | (-) 17071 | -0.012880 | | 5 6 1 7 | 2 2 3 1 | 58 87 | (+) 17086 | -0.005938 | | 5 6 1 7 | 2 2 3 1 | 58 87 | (-) 17086 | -0.009135 | | 5 6 1 7 | 17 3 2 1 | 45 88 | (-) 17271 | 0.005700 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.005580 | | 5 6 1 7 | 1 9 3 1 | 57 94 | (-) 18471 | -0.010292 | | 5 6 1 7 | 16 9 3 1 | 72 94 | (-) 18486 | -0.012530 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.005580 | | 1 6 5 7 | 27 1 1 1 | 141 86 | (-) 16971 | -0.012530 | | 1 6 5 7 | 15 1 2 1 | 156 86 | (+) 16986 | -0.009210 | | 1 6 5 7 | 15 1 2 1 | 156 86 | (-) 16986 | -0.010292 | | 1 6 5 7 | 14 8 2 1 | 155 93 | (-) 18371 | -0.016546 | | 1 6 5 7 | 16 9 2 1 | 157 94 | (-) 18571 | -0.009135 | | 2 6 6 7 | 2 8 1 1 | 170 93 | (-) 18386 | -0.024374 | | 2 6 6 7 | 4 9 1 1 | 172 94 | (-) 18586 | -0.012880 | | 2 6 6 7 | 6 10 1 1 | 174 95 | (-) 18786 | 0.005700 | | 5 3 2 1 | 1 1 1 2 | 46 16 | (-) 22036 | -0.005156 | | 1 3 6 1 | 9 1 1 2 | 120 16 | (-) 22110 | 0.006036 | | 1 3 6 1 | 10 1 1 2 | 121 16 | (-) 22111 | -0.005967 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.006348 | | 2 4 5 2 | 15 1 1 1 | 96 46 | (+) 26466 | 0.007169 | | 2 4 5 2 | 15 3 1 1 | 96 48 | (+) 26758 | -0.005873 | | 5 2 3 1 | 20 1 1 2 | 73 16 | (-) 43379 | -0.005156 | | 4 2 6 1 | 1 1 1 2 | 112 16 | (-) 43418 | 0.006036 | | 4 2 6 1 | 2 1 1 2 | 113 16 | (-) 43419 | -0.005967 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.006348 | | 3 1 5 2 | 15 9 1 1 | 96 54 | (+) 48950 | 0.007169 | | 3 1 5 2 | 15 11 1 1 | 96 56 | (+) 49242 | -0.005873 | | 8 1 1 1 | 2 22 2 2 | 10 49 | (-) 67242 | 0.012351 | | 8 1 1 1 | 3 22 2 2 | 11 49 | (-) 67243 | -0.005863 | | 8 1 1 1 | 4 22 2 2 | 12 49 | (-) 67244 | 0.006114 | | 8 1 1 1 | 3 23 2 2 | 11 50 | (-) 67343 | 0.017237 | | 8 1 1 1 | 4 23 2 2 | 12 50 | (+) 67344 | 0.008582 | | 8 1 1 1 | 4 23 2 2 | 12 50 | (-) 67344 | -0.008410 | | 8 1 1 1 | 7 25 3 3 | 23 79 | (-) 70255 | 0.011432 | | 7 1 2 1 | 1 22 1 2 | 25 49 | (-) 67257 | 0.011926 | | 7 1 2 1 | 3 22 1 2 | 27 49 | (-) 67259 | 0.005765 | | 7 1 2 1 | 14 24 1 3 | 38 78 | (+) 70170 | -0.007731 | | 7 1 2 1 | 14 24 1 3 | 38 78 | (-) 70170 | 0.009597 | | 7 1 2 1 | 15 24 1 3 | 39 78 | (+) 70171 | -0.006164 | | 7 1 2 1 | 15 24 1 3 | 39 78 | (-) 70171 | 0.008444 | | 7 1 2 1 | 1 25 1 3 | 25 79 | (-) 70257 | -0.010061 | | 6 1 3 1 | 3 24 1 3 | 42 78 | (+) 70174 | -0.005872 | | 6 1 3 1 | 3 24 1 3 | 42 78 | (-) 70174 | 0.006975 | | 6 1 3 1 | 12 25 1 3 | 51 79 | (-) 70283 | 0.017238 | | 6 1 3 1 | 13 25 1 3 | 52 79 | (+) 70284 | 0.008582 | | 6 1 3 1 | 13 25 1 3 | 52 79 | (-) 70284 | -0.008410 | | 4 1 5 1 | 6 22 2 2 | 68 49 | (-) 67300 | 0.011432 | | 4 1 5 1 | 8 22 2 2 | 70 49 | (-) 67302 | -0.010061 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | -0.011115 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (-) 70197 | 0.011926 | | 4 1 5 1 | 5 24 2 3 | 67 78 | (+) 70199 | -0.006192 | | 4 1 5 1 | 5 24 2 3 | 67 78 | (-) 70199 | 0.005765 | | 4 1 5 1 | 4 25 2 3 | 66 79 | (+) 70298 | -0.009169 | | 4 1 5 1 | 4 25 2 3 | 66 79 | (-) 70298 | 0.020235 | | 4 1 5 1 | 5 25 2 3 | 67 79 | (-) 70299 | -0.010221 | | 3 1 6 1 | 13 21 1 2 | 83 48 | (+) 67215 | -0.007730 | | 3 1 6 1 | 13 21 1 2 | 83 48 | (-) 67215 | 0.009597 | | 3 1 6 1 | 14 21 1 2 | 84 48 | (+) 67216 | -0.006164 | | 3 1 6 1 | 14 21 1 2 | 84 48 | (-) 67216 | 0.008444 | | 3 1 6 1 | 10 24 1 3 | 80 78 | (-) 70212 | 0.012351 | | 3 1 6 1 | 11 24 1 3 | 81 78 | (-) 70213 | -0.005863 | | 3 1 6 1 | 12 24 1 3 | 82 78 | (-) 70214 | 0.006114 | | 2 1 7 1 | 2 21 1 2 | 87 48 | (+) 67219 | -0.005872 | | 2 1 7 1 | 2 21 1 2 | 87 48 | (-) 67219 | 0.006975 | | 2 1 7 1 | 11 22 1 2 | 96 49 | (-) 67328 | 0.020235 | | 2 1 7 1 | 12 22 1 2 | 97 49 | (-) 67329 | -0.010221 | | 4 5 5 5 | 8 3 2 2 | 70 142 | (+) 76602 | 0.009210 | | 4 5 5 5 | 5 5 2 2 | 67 144 | (+) 76799 | 0.005938 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.010567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.005070 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.0405366769273598 Iter. 1: Coupled cluster CC3 energy : -199.0542592192230984 Iter. 2: Coupled cluster CC3 energy : -199.0539775827362519 Iter. 3: Coupled cluster CC3 energy : -199.0541376374288518 Iter. 4: Coupled cluster CC3 energy : -199.0541681749385816 Iter. 5: Coupled cluster CC3 energy : -199.0541621895806372 Iter. 6: Coupled cluster CC3 energy : -199.0541622799759693 Iter. 7: Coupled cluster CC3 energy : -199.0541624392532754 Iter. 8: Coupled cluster CC3 energy : -199.0541624037117288 Iter. 9: Coupled cluster CC3 energy : -199.0541624028970489 CC3 energy converged to within 0.10D-07 is -199.054162402897 Final 2-norm of the CC vector function: 1.58774140D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4297190897 Total RSTAR energy: -199.0405366769 Total CC3 energy: -199.0541624029 +--------------------------------------------+ ! 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= 1.030329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8027662769 21.8443815921 2 0.8722000929 23.7337718347 3 1.0291582335 28.0048201056 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.251396125975759 @@ 1 2 -198.181962310040490 @@ 1 3 -198.025004169361154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3363 % Double Excitation Contribution : 3.6637 % ||T1||/||T2|| : 5.1279 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 | | 0.689334 | | 7 7 | 1 1 | 183 | | -0.689334 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.040835 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.040835 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.056340 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.056340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4492 % Double Excitation Contribution : 4.5508 % ||T1||/||T2|| : 4.5798 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 | | 0.671862 | | 7 7 | 1 1 | 183 | | 0.671862 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.056494 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.089148 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.056494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195396 Printed all double excitations greater than 0.042665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4953 % Double Excitation Contribution : 4.5047 % ||T1||/||T2|| : 4.6042 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 | | 0.938597 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.049655 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.059274 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.059274 | | 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.053688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042449 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= 1.029158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802763 21.844303 2 0.872196 23.733653 3 1.029156 28.004746 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.025006875290671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3363 % Double Excitation Contribution : 3.6637 % ||T1||/||T2|| : 5.1279 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 | | 0.689334 | | 7 7 | 1 1 | 183 | | -0.689334 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.040835 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.040835 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.056340 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.056340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4492 % Double Excitation Contribution : 4.5508 % ||T1||/||T2|| : 4.5798 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 | | 0.671862 | | 7 7 | 1 1 | 183 | | 0.671862 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.056494 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.089148 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.056494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195396 Printed all double excitations greater than 0.042665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4953 % Double Excitation Contribution : 4.5047 % ||T1||/||T2|| : 4.6042 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 | | 0.938598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.049655 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.059274 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.059274 | | 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.053688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042449 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= 0.872196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802565 21.838911 2 0.871897 23.725528 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= 0.871897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802565 21.838893 2 0.871896 23.725501 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.182266275108987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3721 % Double Excitation Contribution : 3.6279 % ||T1||/||T2|| : 5.1541 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 | | 0.689466 | | 7 7 | 1 1 | 183 | | -0.689466 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.040570 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.040570 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.055791 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.055791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196339 Printed all double excitations greater than 0.038094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5125 % Double Excitation Contribution : 4.4875 % ||T1||/||T2|| : 4.6135 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 | | 0.672173 | | 7 7 | 1 1 | 183 | | 0.672173 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.055837 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.087852 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.055837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042367 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.802565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802482 21.836659 Converged root to diff. 0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.251679924392988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3864 % Double Excitation Contribution : 3.6136 % ||T1||/||T2|| : 5.1646 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 | | 0.689520 | | 7 7 | 1 1 | 183 | | -0.689520 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.040458 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.040458 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.055579 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.055579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196353 Printed all double excitations greater than 0.038019 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.979586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7663197406 20.8526208902 2 0.7890682843 21.4716402525 3 0.9800007287 26.6671763539 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.287842662259777 @@ 1 2 -198.265094118578617 @@ 1 3 -198.074161674225678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9401 % Double Excitation Contribution (+/-): 0.5037 % / 0.5562 % ||T1||/||T2|| : 9.6618 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 | | 0.681831 | | 7 7 | 1 1 | 183 | | 0.681831 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.038143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7611 % Double Excitation Contribution (+/-): 0.3176 % / 0.9213 % ||T1||/||T2|| : 8.9284 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 | | -0.694399 | | 7 7 | 1 1 | 183 | | 0.694399 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.045482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6143 % Double Excitation Contribution (+/-): 0.4129 % / 0.9728 % ||T1||/||T2|| : 8.4361 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 | | 0.956825 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.030092 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.030092 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.030479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023543 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.980001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766321 20.852658 2 0.789070 21.471679 3 0.980002 26.667214 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.074160291543365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9401 % Double Excitation Contribution (+/-): 0.5037 % / 0.5562 % ||T1||/||T2|| : 9.6618 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 | | 0.681831 | | 7 7 | 1 1 | 183 | | 0.681831 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.038143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7611 % Double Excitation Contribution (+/-): 0.3176 % / 0.9213 % ||T1||/||T2|| : 8.9284 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 | | -0.694399 | | 7 7 | 1 1 | 183 | | 0.694399 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.045482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6143 % Double Excitation Contribution (+/-): 0.4129 % / 0.9728 % ||T1||/||T2|| : 8.4361 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 | | 0.956825 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.030092 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.030092 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.030479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023543 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= 0.789070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766002 20.843976 2 0.788788 21.464019 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= 0.788788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766001 20.843954 2 0.788787 21.463996 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.265375054958724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9527 % Double Excitation Contribution (+/-): 0.4955 % / 0.5519 % ||T1||/||T2|| : 9.7200 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 | | 0.681881 | | 7 7 | 1 1 | 183 | | 0.681881 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.037586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7763 % Double Excitation Contribution (+/-): 0.3142 % / 0.9094 % ||T1||/||T2|| : 8.9845 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 | | -0.694460 | | 7 7 | 1 1 | 183 | | 0.694460 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.044873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022124 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.766001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765971 20.843133 Converged root to diff. 0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.288191331103974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9540 % Double Excitation Contribution (+/-): 0.4947 % / 0.5513 % ||T1||/||T2|| : 9.7265 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 | | 0.681887 | | 7 7 | 1 1 | 183 | | 0.681887 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.037540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020455 ******************************************************************************* -------------------------- 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= 1.034466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5332627876 14.5108185969 2 0.8297292149 22.5780804564 3 1.0315367101 28.0695417441 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.520899615346025 @@ 2 2 -198.224433188013307 @@ 2 3 -198.022625692838005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6095 % Double Excitation Contribution : 4.3905 % ||T1||/||T2|| : 4.6665 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 | | 0.959085 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051185 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.080365 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.066590 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.042488 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.047218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6594 % Double Excitation Contribution : 3.3406 % ||T1||/||T2|| : 5.3791 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 | | 0.873589 | | 5 6 | 3 1 | 113 | | -0.389983 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.047752 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.037545 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.037402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196631 Printed all double excitations greater than 0.036554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7747 % Double Excitation Contribution : 7.2253 % ||T1||/||T2|| : 3.5833 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 | | 0.930771 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.069679 | | 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | -0.058174 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.094457 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.077032 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.079519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.192639 Printed all double excitations greater than 0.053760 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= 1.031537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.533255 14.510599 2 0.829730 22.578104 3 1.031534 28.069461 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.022628657354318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6095 % Double Excitation Contribution : 4.3905 % ||T1||/||T2|| : 4.6665 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 | | 0.959085 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051185 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.080365 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.066590 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.042488 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.047219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6595 % Double Excitation Contribution : 3.3405 % ||T1||/||T2|| : 5.3792 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 | | 0.873591 | | 5 6 | 3 1 | 113 | | -0.389985 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.047751 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.037544 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.037402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196631 Printed all double excitations greater than 0.036554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7747 % Double Excitation Contribution : 7.2253 % ||T1||/||T2|| : 3.5833 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 | | 0.930772 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.069679 | | 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | -0.058174 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.094457 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.077032 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.079519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.192639 Printed all double excitations greater than 0.053760 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= 0.829730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532908 14.501175 2 0.829863 22.581722 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= 0.829863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532909 14.501184 2 0.829863 22.581721 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.224299414266710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6876 % Double Excitation Contribution : 4.3124 % ||T1||/||T2|| : 4.7105 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 | | 0.959551 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.050739 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.079002 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.065206 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.041866 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.046615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6954 % Double Excitation Contribution : 3.3046 % ||T1||/||T2|| : 5.4093 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 | | 0.873905 | | 5 6 | 3 1 | 113 | | -0.389929 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.046692 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.036532 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.037334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196668 Printed all double excitations greater than 0.036357 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532501 14.490078 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532500 14.490056 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.521662619313531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7814 % Double Excitation Contribution : 4.2186 % ||T1||/||T2|| : 4.7649 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 | | 0.960115 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.050186 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.077367 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.063556 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.041116 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.045883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195736 Printed all double excitations greater than 0.041078 ******************************************************************************* -------------------------- 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= 1.006453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5077112173 13.8155250009 2 0.7751777632 21.0936599454 3 1.0040849856 27.3225423227 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.546451185624619 @@ 2 2 -198.278984639700781 @@ 2 3 -198.050077417292755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6322 % Double Excitation Contribution (+/-): 0.3880 % / 0.9799 % ||T1||/||T2|| : 8.4917 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 | | 0.950621 | | 5 6 | 3 1 | 113 | | -0.208953 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.036998 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.027537 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.031665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8610 % Double Excitation Contribution (+/-): 0.2833 % / 0.8557 % ||T1||/||T2|| : 9.3164 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 | | -0.234625 | | 5 6 | 2 1 | 112 | | 0.857988 | | 5 6 | 3 1 | 113 | | -0.400674 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.022896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6165 % Double Excitation Contribution (+/-): 0.5982 % / 1.7853 % ||T1||/||T2|| : 6.3996 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 | | 0.896456 | | 1 2 | 2 1 | 47 | | -0.203808 | | 2 1 | 1 3 | 31 | | 0.214396 | | 5 6 | 3 1 | 113 | | -0.254246 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | 0.033223 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.057659 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.035837 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.033313 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.040142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197602 Printed all double excitations greater than 0.030877 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.004085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507701 13.815240 2 0.775176 21.093604 3 1.004077 27.322314 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.050085824556589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6322 % Double Excitation Contribution (+/-): 0.3880 % / 0.9799 % ||T1||/||T2|| : 8.4917 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 | | 0.950625 | | 5 6 | 3 1 | 113 | | -0.208946 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.036998 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.027537 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.031666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8610 % Double Excitation Contribution (+/-): 0.2833 % / 0.8557 % ||T1||/||T2|| : 9.3165 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 | | -0.234603 | | 5 6 | 2 1 | 112 | | 0.857992 | | 5 6 | 3 1 | 113 | | -0.400679 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.022895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6165 % Double Excitation Contribution (+/-): 0.5982 % / 1.7853 % ||T1||/||T2|| : 6.3996 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 | | 0.896456 | | 1 2 | 2 1 | 47 | | -0.203807 | | 2 1 | 1 3 | 31 | | 0.214396 | | 5 6 | 3 1 | 113 | | -0.254246 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | 0.033223 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.057659 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.035837 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.033313 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.040142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197602 Printed all double excitations greater than 0.030877 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= 0.775176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507318 13.804837 2 0.775287 21.096636 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= 0.775287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507319 13.804848 2 0.775287 21.096638 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.278875182231872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6589 % Double Excitation Contribution (+/-): 0.3800 % / 0.9611 % ||T1||/||T2|| : 8.5771 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 | | 0.950953 | | 5 6 | 3 1 | 113 | | -0.208550 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.036291 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.026840 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.030973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8769 % Double Excitation Contribution (+/-): 0.2789 % / 0.8442 % ||T1||/||T2|| : 9.3829 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 | | -0.233708 | | 5 6 | 2 1 | 112 | | 0.858326 | | 5 6 | 3 1 | 113 | | -0.400716 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.022252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021195 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506959 13.795066 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506958 13.795035 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.547204185000510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6849 % Double Excitation Contribution (+/-): 0.3722 % / 0.9429 % ||T1||/||T2|| : 8.6625 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 | | 0.951261 | | 5 6 | 3 1 | 113 | | -0.208170 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.035599 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.026174 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.030305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022936 ******************************************************************************* -------------------------- 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= 1.034466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5332627876 14.5108185969 2 0.8297292149 22.5780804564 3 1.0315367101 28.0695417441 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.520899615346053 @@ 3 2 -198.224433188013336 @@ 3 3 -198.022625692838034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6095 % Double Excitation Contribution : 4.3905 % ||T1||/||T2|| : 4.6665 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 | | 0.959085 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051185 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.066590 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.080365 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.042488 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.047218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6594 % Double Excitation Contribution : 3.3406 % ||T1||/||T2|| : 5.3791 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 | | 0.873589 | | 5 7 | 3 1 | 121 | | -0.389983 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.037545 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.047752 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.037402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196631 Printed all double excitations greater than 0.036554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7747 % Double Excitation Contribution : 7.2253 % ||T1||/||T2|| : 3.5833 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 | | 0.930771 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | -0.058174 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.069679 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.079519 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.094457 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.077032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.192639 Printed all double excitations greater than 0.053760 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= 1.031537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.533255 14.510599 2 0.829730 22.578104 3 1.031534 28.069461 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.022628657354375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6095 % Double Excitation Contribution : 4.3905 % ||T1||/||T2|| : 4.6665 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 | | 0.959085 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051185 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.066590 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.080365 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.042488 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.047219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6595 % Double Excitation Contribution : 3.3405 % ||T1||/||T2|| : 5.3792 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 | | 0.873591 | | 5 7 | 3 1 | 121 | | -0.389985 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.037544 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.047751 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.037402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196631 Printed all double excitations greater than 0.036554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7747 % Double Excitation Contribution : 7.2253 % ||T1||/||T2|| : 3.5833 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 | | 0.930772 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | -0.058174 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.069679 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.079519 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.094457 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.077032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.192639 Printed all double excitations greater than 0.053760 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= 0.829730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532908 14.501175 2 0.829863 22.581722 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= 0.829863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532909 14.501184 2 0.829863 22.581721 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.224299414266767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6876 % Double Excitation Contribution : 4.3124 % ||T1||/||T2|| : 4.7105 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 | | 0.959551 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.050739 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.065206 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.079002 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.041866 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.046615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6954 % Double Excitation Contribution : 3.3046 % ||T1||/||T2|| : 5.4093 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 | | 0.873905 | | 5 7 | 3 1 | 121 | | -0.389929 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.036532 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.046692 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.037334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196668 Printed all double excitations greater than 0.036357 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532501 14.490078 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532500 14.490056 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.521662619313560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7814 % Double Excitation Contribution : 4.2186 % ||T1||/||T2|| : 4.7649 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 | | 0.960115 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.050186 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.063556 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.077367 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.041116 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.045883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195736 Printed all double excitations greater than 0.041078 ******************************************************************************* -------------------------- 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= 1.006453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5077112173 13.8155250009 2 0.7751777632 21.0936599454 3 1.0040849856 27.3225423227 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.546451185624647 @@ 3 2 -198.278984639700809 @@ 3 3 -198.050077417292783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6322 % Double Excitation Contribution (+/-): 0.3880 % / 0.9799 % ||T1||/||T2|| : 8.4917 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 | | 0.950621 | | 5 7 | 3 1 | 121 | | -0.208953 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.031665 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.036998 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.027537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8610 % Double Excitation Contribution (+/-): 0.2833 % / 0.8557 % ||T1||/||T2|| : 9.3164 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 | | -0.234625 | | 5 7 | 2 1 | 120 | | 0.857988 | | 5 7 | 3 1 | 121 | | -0.400674 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.022896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6165 % Double Excitation Contribution (+/-): 0.5982 % / 1.7853 % ||T1||/||T2|| : 6.3996 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 | | 0.896456 | | 1 3 | 2 1 | 55 | | -0.203808 | | 3 1 | 1 3 | 31 | | 0.214396 | | 5 7 | 3 1 | 121 | | -0.254246 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | 0.033223 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.040142 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.057659 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.035837 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.033313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197602 Printed all double excitations greater than 0.030877 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.004085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507701 13.815240 2 0.775176 21.093604 3 1.004077 27.322314 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.050085824556618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6322 % Double Excitation Contribution (+/-): 0.3880 % / 0.9799 % ||T1||/||T2|| : 8.4917 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 | | 0.950625 | | 5 7 | 3 1 | 121 | | -0.208946 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.031666 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.036998 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.027537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8610 % Double Excitation Contribution (+/-): 0.2833 % / 0.8557 % ||T1||/||T2|| : 9.3165 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 | | -0.234603 | | 5 7 | 2 1 | 120 | | 0.857992 | | 5 7 | 3 1 | 121 | | -0.400679 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.022895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6165 % Double Excitation Contribution (+/-): 0.5982 % / 1.7853 % ||T1||/||T2|| : 6.3996 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 | | 0.896456 | | 1 3 | 2 1 | 55 | | -0.203807 | | 3 1 | 1 3 | 31 | | 0.214396 | | 5 7 | 3 1 | 121 | | -0.254246 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | 0.033223 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.040142 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.057659 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.035837 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.033313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197602 Printed all double excitations greater than 0.030877 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= 0.775176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507318 13.804837 2 0.775287 21.096636 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= 0.775287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507319 13.804848 2 0.775287 21.096638 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.278875182231900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6589 % Double Excitation Contribution (+/-): 0.3800 % / 0.9611 % ||T1||/||T2|| : 8.5771 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 | | 0.950953 | | 5 7 | 3 1 | 121 | | -0.208550 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.030973 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.036291 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.026840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8769 % Double Excitation Contribution (+/-): 0.2789 % / 0.8442 % ||T1||/||T2|| : 9.3829 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 | | -0.233708 | | 5 7 | 2 1 | 120 | | 0.858326 | | 5 7 | 3 1 | 121 | | -0.400716 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.022252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021195 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506959 13.795066 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506958 13.795035 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.547204185000538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6849 % Double Excitation Contribution (+/-): 0.3722 % / 0.9429 % ||T1||/||T2|| : 8.6625 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 | | 0.951261 | | 5 7 | 3 1 | 121 | | -0.208170 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.030305 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.035599 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.026174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022936 ******************************************************************************* -------------------------- 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= 1.107762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8028747356 21.8473329028 2 0.8034582432 21.8632109519 3 1.1046866028 30.0600515803 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.251287667300971 @@ 4 2 -198.250704159715809 @@ 4 3 -197.949475800101936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6269 % Double Excitation Contribution : 4.3731 % ||T1||/||T2|| : 4.6762 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 | | 0.686790 | | 7 6 | 1 1 | 71 | | 0.686790 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.058704 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.054151 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.054151 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.058704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195578 Printed all double excitations greater than 0.041824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9791 % Double Excitation Contribution : 4.0209 % ||T1||/||T2|| : 4.8857 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 | | -0.687403 | | 7 6 | 1 1 | 71 | | 0.687403 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.051832 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.051832 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.051832 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.051832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195938 Printed all double excitations greater than 0.040104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2354 % Double Excitation Contribution : 8.7646 % ||T1||/||T2|| : 3.2264 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 | | 0.671343 | | 3 2 | 1 1 | 25 | | 0.671341 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.076927 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.082209 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.080142 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.082209 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.080142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191034 Printed all double excitations greater than 0.059210 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.104687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802869 21.847165 2 0.803452 21.863029 3 1.104687 30.060058 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.949475566940578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6269 % Double Excitation Contribution : 4.3731 % ||T1||/||T2|| : 4.6762 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 | | 0.686790 | | 7 6 | 1 1 | 71 | | 0.686790 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.058704 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.054151 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.054151 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.058704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195578 Printed all double excitations greater than 0.041824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9791 % Double Excitation Contribution : 4.0209 % ||T1||/||T2|| : 4.8857 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 | | -0.687403 | | 7 6 | 1 1 | 71 | | 0.687403 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.051832 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.051832 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.051832 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.051832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195938 Printed all double excitations greater than 0.040104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2354 % Double Excitation Contribution : 8.7646 % ||T1||/||T2|| : 3.2264 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 | | 0.671344 | | 3 2 | 1 1 | 25 | | 0.671341 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.076927 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.082209 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.080142 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.082209 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.080142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191034 Printed all double excitations greater than 0.059210 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= 0.803452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802485 21.836714 2 0.803022 21.851332 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= 0.803022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802484 21.836695 2 0.803021 21.851311 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.251141466869285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7190 % Double Excitation Contribution : 4.2810 % ||T1||/||T2|| : 4.7285 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 | | 0.687127 | | 7 6 | 1 1 | 71 | | 0.687127 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.057662 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.053100 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.053100 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.057662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0636 % Double Excitation Contribution : 3.9364 % ||T1||/||T2|| : 4.9400 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 | | -0.687714 | | 7 6 | 1 1 | 71 | | 0.687714 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.050779 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.050779 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.050779 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.050779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196024 Printed all double excitations greater than 0.039681 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.802484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802483 21.836670 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.251679514558475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7190 % Double Excitation Contribution : 4.2810 % ||T1||/||T2|| : 4.7285 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 | | 0.687127 | | 7 6 | 1 1 | 71 | | 0.687127 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.057662 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.053100 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.053100 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.057662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041381 ******************************************************************************* -------------------------- 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= 1.100711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7892681596 21.4770791359 2 0.8034292646 21.8624224054 3 1.0992387534 29.9118080563 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.264894243286108 @@ 4 2 -198.250733138266497 @@ 4 3 -197.954923649530087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7503 % Double Excitation Contribution (+/-): 0.3200 % / 0.9296 % ||T1||/||T2|| : 8.8893 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 | | 0.694360 | | 7 6 | 1 1 | 71 | | 0.694360 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.024705 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.024705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6117 % Double Excitation Contribution (+/-): 0.3353 % / 1.0529 % ||T1||/||T2|| : 8.4281 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 | | -0.696860 | | 7 6 | 1 1 | 71 | | 0.696860 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.028378 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.028378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.023565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6548 % Double Excitation Contribution (+/-): 0.5574 % / 1.7878 % ||T1||/||T2|| : 6.4529 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 | | 0.691401 | | 3 2 | 1 1 | 25 | | 0.691403 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.039306 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.039306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197641 Printed all double excitations greater than 0.030628 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.099239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.789263 21.476931 2 0.803424 21.862271 3 1.099233 29.911642 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.954929747493139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7503 % Double Excitation Contribution (+/-): 0.3200 % / 0.9296 % ||T1||/||T2|| : 8.8893 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 | | 0.694360 | | 7 6 | 1 1 | 71 | | 0.694360 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.024705 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.024705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6117 % Double Excitation Contribution (+/-): 0.3353 % / 1.0529 % ||T1||/||T2|| : 8.4281 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 | | -0.696860 | | 7 6 | 1 1 | 71 | | 0.696860 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.028378 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.028378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.023565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6548 % Double Excitation Contribution (+/-): 0.5574 % / 1.7878 % ||T1||/||T2|| : 6.4529 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 | | 0.691402 | | 3 2 | 1 1 | 25 | | 0.691403 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.039306 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.039306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197641 Printed all double excitations greater than 0.030628 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= 0.803424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.788806 21.464516 2 0.803015 21.851144 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= 0.803015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.788805 21.464482 2 0.803013 21.851109 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.251148905530329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7752 % Double Excitation Contribution (+/-): 0.3145 % / 0.9103 % ||T1||/||T2|| : 8.9804 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 | | 0.694460 | | 7 6 | 1 1 | 71 | | 0.694460 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.024190 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.024190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6407 % Double Excitation Contribution (+/-): 0.3293 % / 1.0301 % ||T1||/||T2|| : 8.5185 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 | | -0.696967 | | 7 6 | 1 1 | 71 | | 0.696967 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.027849 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.027849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023318 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.788805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.788792 21.464110 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.265370864887416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7763 % Double Excitation Contribution (+/-): 0.3142 % / 0.9094 % ||T1||/||T2|| : 8.9845 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 | | 0.694463 | | 7 6 | 1 1 | 71 | | 0.694463 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.024172 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.024172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022124 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.978433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6207778155 16.8922236475 2 0.6482515189 17.6398211452 3 0.9785325528 26.6272252575 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.433384587364401 @@ 5 2 -198.405910884007653 @@ 5 3 -198.075629850050518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8724 % Double Excitation Contribution : 4.1276 % ||T1||/||T2|| : 4.8195 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 | | 0.690119 | | 3 7 | 1 1 | 184 | | -0.690119 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.041739 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.057677 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.057777 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.057677 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.041739 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.057777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195829 Printed all double excitations greater than 0.040633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4904 % Double Excitation Contribution : 4.5096 % ||T1||/||T2|| : 4.6016 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 | | 0.687524 | | 3 7 | 1 1 | 184 | | 0.687524 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.043434 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.057831 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.044373 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.056939 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.044373 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.057831 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.043434 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.056939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195438 Printed all double excitations greater than 0.042471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3713 % Double Excitation Contribution : 4.6287 % ||T1||/||T2|| : 4.5392 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 | | 0.953884 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.061325 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.060132 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.060132 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.065935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195316 Printed all double excitations greater than 0.043029 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.978533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620778 16.892230 2 0.648252 17.639829 3 0.978533 26.627231 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.075629625841600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8724 % Double Excitation Contribution : 4.1276 % ||T1||/||T2|| : 4.8195 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 | | 0.690119 | | 3 7 | 1 1 | 184 | | -0.690119 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.041739 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.057677 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.057777 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.057677 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.041739 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.057777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195829 Printed all double excitations greater than 0.040633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4904 % Double Excitation Contribution : 4.5096 % ||T1||/||T2|| : 4.6016 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 | | 0.687524 | | 3 7 | 1 1 | 184 | | 0.687524 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.043434 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.057831 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.044373 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.056939 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.044373 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.057831 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.043434 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.056939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195438 Printed all double excitations greater than 0.042471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3713 % Double Excitation Contribution : 4.6287 % ||T1||/||T2|| : 4.5392 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 | | 0.953884 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.061325 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.060132 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.060132 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.065935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195316 Printed all double excitations greater than 0.043029 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= 0.648252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620292 16.878997 2 0.647658 17.623673 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= 0.647658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620291 16.878966 2 0.647657 17.623636 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.406505668872825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9657 % Double Excitation Contribution : 4.0343 % ||T1||/||T2|| : 4.8772 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 | | 0.690458 | | 3 7 | 1 1 | 184 | | -0.690458 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.040530 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.056844 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.056695 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.056844 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.040530 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.056695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195924 Printed all double excitations greater than 0.040171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6054 % Double Excitation Contribution : 4.3946 % ||T1||/||T2|| : 4.6642 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 | | 0.687947 | | 3 7 | 1 1 | 184 | | 0.687947 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.042239 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.056897 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.043440 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.055739 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.043440 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.056897 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.042239 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.055739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195556 Printed all double excitations greater than 0.041927 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620255 16.878007 Converged root to diff. 0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.433907040280019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9726 % Double Excitation Contribution : 4.0274 % ||T1||/||T2|| : 4.8816 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 | | 0.690484 | | 3 7 | 1 1 | 184 | | -0.690484 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.040445 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.056778 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.056617 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.056778 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.040445 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.056617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195931 Printed all double excitations greater than 0.040137 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.951078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5906758219 16.0731067344 2 0.6106064028 16.6154454280 3 0.9518845908 25.9020973235 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.463486580953912 @@ 5 2 -198.443556000085550 @@ 5 3 -198.102277812107047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8160 % Double Excitation Contribution (+/-): 0.3985 % / 0.7855 % ||T1||/||T2|| : 9.1356 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 | | 0.695439 | | 3 7 | 1 1 | 184 | | 0.695439 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.025084 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.025084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6986 % Double Excitation Contribution (+/-): 0.3487 % / 0.9526 % ||T1||/||T2|| : 8.7087 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 | | -0.699062 | | 3 7 | 1 1 | 184 | | 0.699062 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.025613 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.025613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5962 % Double Excitation Contribution (+/-): 0.4394 % / 0.9644 % ||T1||/||T2|| : 8.3807 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 | | 0.948861 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.026881 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.025549 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.029232 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.025549 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.029232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023696 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.951885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590679 16.073193 2 0.610610 16.615533 3 0.951887 25.902174 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.102274997337560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8160 % Double Excitation Contribution (+/-): 0.3985 % / 0.7855 % ||T1||/||T2|| : 9.1356 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 | | 0.695439 | | 3 7 | 1 1 | 184 | | 0.695439 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.025084 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.025084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6986 % Double Excitation Contribution (+/-): 0.3487 % / 0.9526 % ||T1||/||T2|| : 8.7087 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 | | -0.699062 | | 3 7 | 1 1 | 184 | | 0.699062 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.025613 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.025613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5962 % Double Excitation Contribution (+/-): 0.4394 % / 0.9644 % ||T1||/||T2|| : 8.3807 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 | | 0.948861 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.026881 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.025549 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.029232 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.025549 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.029232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023696 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= 0.610610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590069 16.056599 2 0.610055 16.600453 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= 0.610055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590067 16.056551 2 0.610054 16.600404 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.444108748040946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8443 % Double Excitation Contribution (+/-): 0.3883 % / 0.7674 % ||T1||/||T2|| : 9.2480 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 | | 0.695539 | | 3 7 | 1 1 | 184 | | 0.695539 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.024493 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.024493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7300 % Double Excitation Contribution (+/-): 0.3402 % / 0.9297 % ||T1||/||T2|| : 8.8172 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 | | -0.699178 | | 3 7 | 1 1 | 184 | | 0.699178 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.024996 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.024996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022538 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590044 16.055907 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.464118651495284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8457 % Double Excitation Contribution (+/-): 0.3878 % / 0.7665 % ||T1||/||T2|| : 9.2540 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 | | 0.695545 | | 3 7 | 1 1 | 184 | | 0.695545 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.024467 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.024467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021487 ******************************************************************************* -------------------------- 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= 1.021796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5417759961 14.7424747858 2 0.7099285518 19.3181385843 3 1.0180215452 27.7017754000 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.512386406791052 @@ 6 2 -198.344233851109635 @@ 6 3 -198.036140857712866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6742 % Double Excitation Contribution : 4.3258 % ||T1||/||T2|| : 4.7029 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 | | 0.960880 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.045436 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.061035 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.048251 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.042281 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.078177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4397 % Double Excitation Contribution : 4.5603 % ||T1||/||T2|| : 4.5747 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 | | 0.956597 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.080785 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.066302 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.049032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7717 % Double Excitation Contribution : 8.2283 % ||T1||/||T2|| : 3.3396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.927679 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.077049 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.120896 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.086688 | | 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.073629 | | 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.062416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.191595 Printed all double excitations greater than 0.057370 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= 1.018022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541767 14.742232 2 0.709919 19.317881 3 1.018028 27.701943 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.036134706482898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6742 % Double Excitation Contribution : 4.3258 % ||T1||/||T2|| : 4.7029 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 | | 0.960879 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.045435 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.061035 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.048251 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.042281 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.078177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4397 % Double Excitation Contribution : 4.5603 % ||T1||/||T2|| : 4.5747 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 | | 0.956597 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.080785 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.066302 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.049032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7752 % Double Excitation Contribution : 8.2248 % ||T1||/||T2|| : 3.3404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.927699 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.077037 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.120857 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.086652 | | 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.073607 | | 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.062394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.191599 Printed all double excitations greater than 0.057358 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= 0.709919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541314 14.729898 2 0.709463 19.305474 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= 0.709463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541313 14.729874 2 0.709462 19.305448 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.344700207009396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7714 % Double Excitation Contribution : 4.2286 % ||T1||/||T2|| : 4.7590 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 | | 0.961345 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.044630 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.059387 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.047505 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.041477 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.076488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195726 Printed all double excitations greater than 0.041127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5499 % Double Excitation Contribution : 4.4501 % ||T1||/||T2|| : 4.6337 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 | | 0.957117 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.079095 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.064601 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.048242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195499 Printed all double excitations greater than 0.042191 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541112 14.724393 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541111 14.724383 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.513051252354103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8159 % Double Excitation Contribution : 4.1841 % ||T1||/||T2|| : 4.7854 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 | | 0.961568 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.044259 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.058646 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.047157 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.041104 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.075723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040910 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.999922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5285536048 14.3826752150 2 0.7069965291 19.2383541873 3 0.9965638683 27.1178823101 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.525608798124722 @@ 6 2 -198.347165873838918 @@ 6 3 -198.057598534596394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6648 % Double Excitation Contribution (+/-): 0.3731 % / 0.9621 % ||T1||/||T2|| : 8.5962 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 | | 0.977600 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.024957 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.031225 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.025902 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.035073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5275 % Double Excitation Contribution (+/-): 0.4010 % / 1.0714 % ||T1||/||T2|| : 8.1801 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 | | 0.975207 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.038451 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.028577 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.033778 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.025768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3290 % Double Excitation Contribution (+/-): 0.6639 % / 2.0071 % ||T1||/||T2|| : 6.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.925897 | | 5 2 | 2 1 | 47 | | 0.217615 | | 5 2 | 3 1 | 48 | | -0.230512 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.039738 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.058557 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.044450 | | 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.035908 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.033131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.032686 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.996564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528540 14.382294 2 0.706982 19.237948 3 0.996551 27.117543 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.057610987988539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6648 % Double Excitation Contribution (+/-): 0.3731 % / 0.9621 % ||T1||/||T2|| : 8.5962 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 | | 0.977600 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.024957 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.031225 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.025902 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.035073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5275 % Double Excitation Contribution (+/-): 0.4010 % / 1.0714 % ||T1||/||T2|| : 8.1801 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 | | 0.975208 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.038451 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.028577 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.033778 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.025768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3290 % Double Excitation Contribution (+/-): 0.6639 % / 2.0071 % ||T1||/||T2|| : 6.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.925898 | | 5 2 | 2 1 | 47 | | 0.217615 | | 5 2 | 3 1 | 48 | | -0.230512 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.039738 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.058557 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.044451 | | 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.035908 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.033131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.032686 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= 0.706982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528050 14.368980 2 0.706508 19.225070 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= 0.706508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528049 14.368935 2 0.706507 19.225022 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.347655811872755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6938 % Double Excitation Contribution (+/-): 0.3650 % / 0.9412 % ||T1||/||T2|| : 8.6923 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 | | 0.977735 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.024236 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.030470 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.025496 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.034309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5623 % Double Excitation Contribution (+/-): 0.3911 % / 1.0465 % ||T1||/||T2|| : 8.2799 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 | | 0.975358 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.037645 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.027794 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.032984 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.025378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023981 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527801 14.362208 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527801 14.362187 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.526361712108098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7089 % Double Excitation Contribution (+/-): 0.3608 % / 0.9303 % ||T1||/||T2|| : 8.7437 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 | | 0.977807 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.023868 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.030081 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.025286 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.033915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022726 ******************************************************************************* -------------------------- 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= 1.021796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5417759961 14.7424747858 2 0.7099285518 19.3181385843 3 1.0180215452 27.7017754000 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.512386406791080 @@ 7 2 -198.344233851109664 @@ 7 3 -198.036140857712894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6742 % Double Excitation Contribution : 4.3258 % ||T1||/||T2|| : 4.7029 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 | | 0.960880 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.042281 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.048251 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.061035 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.045436 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.078177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4397 % Double Excitation Contribution : 4.5603 % ||T1||/||T2|| : 4.5747 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 | | 0.956597 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.066302 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.080785 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.049032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7717 % Double Excitation Contribution : 8.2283 % ||T1||/||T2|| : 3.3396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.927679 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.077049 | | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.086688 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.120896 | | 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.062416 | | 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.073629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.191595 Printed all double excitations greater than 0.057370 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= 1.018022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541767 14.742232 2 0.709919 19.317881 3 1.018028 27.701943 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.036134706482926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6742 % Double Excitation Contribution : 4.3258 % ||T1||/||T2|| : 4.7029 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 | | 0.960879 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.042281 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.048251 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.061035 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.045435 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.078177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4397 % Double Excitation Contribution : 4.5603 % ||T1||/||T2|| : 4.5747 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 | | 0.956597 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.066302 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.080785 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.049032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7752 % Double Excitation Contribution : 8.2248 % ||T1||/||T2|| : 3.3404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.927699 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.077037 | | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.086652 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.120857 | | 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.062394 | | 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.073607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.191599 Printed all double excitations greater than 0.057358 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= 0.709919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541314 14.729898 2 0.709463 19.305474 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= 0.709463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541313 14.729874 2 0.709462 19.305448 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.344700207009424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7714 % Double Excitation Contribution : 4.2286 % ||T1||/||T2|| : 4.7590 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 | | 0.961345 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.041477 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.047505 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.059387 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.044630 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.076488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195726 Printed all double excitations greater than 0.041127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5499 % Double Excitation Contribution : 4.4501 % ||T1||/||T2|| : 4.6337 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 | | 0.957117 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.064601 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.079095 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.048242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195499 Printed all double excitations greater than 0.042191 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541112 14.724393 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541111 14.724383 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.513051252354160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8159 % Double Excitation Contribution : 4.1841 % ||T1||/||T2|| : 4.7854 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 | | 0.961568 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.041104 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.047157 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.058646 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.044259 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.075723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040910 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.999922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5285536048 14.3826752150 2 0.7069965291 19.2383541873 3 0.9965638683 27.1178823101 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.525608798124750 @@ 7 2 -198.347165873838946 @@ 7 3 -198.057598534596423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6648 % Double Excitation Contribution (+/-): 0.3731 % / 0.9621 % ||T1||/||T2|| : 8.5962 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 | | 0.977600 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.024957 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.025902 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.031225 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.035073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5275 % Double Excitation Contribution (+/-): 0.4010 % / 1.0714 % ||T1||/||T2|| : 8.1801 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 | | 0.975207 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.028577 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.033778 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.038451 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.025768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3290 % Double Excitation Contribution (+/-): 0.6639 % / 2.0071 % ||T1||/||T2|| : 6.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.925897 | | 5 3 | 2 1 | 55 | | 0.217615 | | 5 3 | 3 1 | 56 | | -0.230512 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.039738 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.033131 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.044450 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.058557 | | 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.035908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.032686 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.996564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528540 14.382294 2 0.706982 19.237948 3 0.996551 27.117543 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.057610987988568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6648 % Double Excitation Contribution (+/-): 0.3731 % / 0.9621 % ||T1||/||T2|| : 8.5962 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 | | 0.977600 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.024957 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.025902 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.031225 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.035073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5275 % Double Excitation Contribution (+/-): 0.4010 % / 1.0714 % ||T1||/||T2|| : 8.1801 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 | | 0.975208 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.028577 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.033778 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.038451 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.025768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3290 % Double Excitation Contribution (+/-): 0.6639 % / 2.0071 % ||T1||/||T2|| : 6.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.925898 | | 5 3 | 2 1 | 55 | | 0.217615 | | 5 3 | 3 1 | 56 | | -0.230512 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.039738 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.033131 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.044451 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.058557 | | 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.035908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.032686 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= 0.706982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528050 14.368980 2 0.706508 19.225070 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= 0.706508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528049 14.368935 2 0.706507 19.225022 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.347655811872784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6938 % Double Excitation Contribution (+/-): 0.3650 % / 0.9412 % ||T1||/||T2|| : 8.6923 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 | | 0.977735 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.024236 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.025496 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.030470 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.034309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5623 % Double Excitation Contribution (+/-): 0.3911 % / 1.0465 % ||T1||/||T2|| : 8.2799 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 | | 0.975358 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.027794 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.032984 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.037645 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.025378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023981 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527801 14.362208 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527801 14.362187 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.526361712108127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7089 % Double Excitation Contribution (+/-): 0.3608 % / 0.9303 % ||T1||/||T2|| : 8.7437 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 | | 0.977807 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.023868 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.025286 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.030081 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.033915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022726 ******************************************************************************* -------------------------- 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= 1.291980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6213889689 16.9088539777 2 0.6253668308 17.0170971037 3 1.1705245412 31.8515930176 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.432773433953770 @@ 8 2 -198.428795572146868 @@ 8 3 -197.883637861704528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7600 % Double Excitation Contribution : 4.2400 % ||T1||/||T2|| : 4.7523 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 | | 0.689708 | | 3 6 | 1 1 | 71 | | 0.689709 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.054358 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.047949 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.047949 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.054358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9087 % Double Excitation Contribution : 4.0913 % ||T1||/||T2|| : 4.8417 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 | | 0.690097 | | 3 6 | 1 1 | 71 | | -0.690096 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.054091 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.046546 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.046546 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.054091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195866 Printed all double excitations greater than 0.040454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0523 % Double Excitation Contribution : 99.9477 % ||T1||/||T2|| : 0.0229 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 | | 0.006210 | | 2 7 | 2 1 | 87 | | -0.007929 | | 2 7 | 3 1 | 88 | | -0.008106 | | 3 6 | 1 1 | 71 | | 0.006211 | | 3 6 | 2 1 | 72 | | -0.007931 | | 3 6 | 3 1 | 73 | | -0.008107 | | 6 3 | 1 1 | 40 | | -0.009499 | | 7 2 | 1 1 | 25 | | -0.009495 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.578234 | | 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.232781 | | 1 8 6 6 | 10 2 1 1 | 121 112 | 36127 | 0.203047 | | 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.207536 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.578172 | | 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.207527 | | 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.232767 | | 4 5 6 6 | 2 10 1 1 | 113 120 | 58603 | 0.203031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.004573 Printed all double excitations greater than 0.199948 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.170525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621131 16.901824 2 0.625098 17.009776 3 1.179018 32.082722 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.179018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621147 16.902257 2 0.625114 17.010228 3 1.178450 32.067263 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.178450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621145 16.902216 2 0.625113 17.010185 3 1.178488 32.068300 Converged root to diff. -0.000038 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.875674019833127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8038 % Double Excitation Contribution : 4.1962 % ||T1||/||T2|| : 4.7782 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 | | 0.689868 | | 3 6 | 1 1 | 71 | | 0.689868 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.053802 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.047397 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.047397 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.053802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9519 % Double Excitation Contribution : 4.0481 % ||T1||/||T2|| : 4.8686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690253 | | 3 6 | 1 1 | 71 | | -0.690253 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.053539 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.045993 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.045993 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.053539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195910 Printed all double excitations greater than 0.040240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0563 % Double Excitation Contribution : 99.9437 % ||T1||/||T2|| : 0.0237 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 | | 0.006436 | | 2 7 | 2 1 | 87 | | -0.008039 | | 2 7 | 3 1 | 88 | | -0.008273 | | 3 6 | 1 1 | 71 | | 0.006437 | | 3 6 | 2 1 | 72 | | -0.008041 | | 3 6 | 3 1 | 73 | | -0.008274 | | 6 3 | 1 1 | 40 | | -0.010143 | | 7 2 | 1 1 | 25 | | -0.010141 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.574493 | | 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.238642 | | 1 8 6 6 | 10 2 1 1 | 121 112 | 36127 | 0.207393 | | 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.205642 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.574411 | | 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.205631 | | 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.238628 | | 4 5 6 6 | 2 10 1 1 | 113 120 | 58603 | 0.207375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.004747 Printed all double excitations greater than 0.199944 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= 0.625113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620263 16.878205 2 0.624192 16.985138 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= 0.624192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620261 16.878158 2 0.624191 16.985089 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.429971865858107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9715 % Double Excitation Contribution : 4.0285 % ||T1||/||T2|| : 4.8809 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 | | 0.690479 | | 3 6 | 1 1 | 71 | | 0.690479 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.051732 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.045349 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.045349 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.051732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195930 Printed all double excitations greater than 0.040142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1168 % Double Excitation Contribution : 3.8832 % ||T1||/||T2|| : 4.9751 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 | | 0.690853 | | 3 6 | 1 1 | 71 | | -0.690853 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.051461 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.043936 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.043936 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.051461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196078 Printed all double excitations greater than 0.039412 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620257 16.878042 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.433905767026829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9726 % Double Excitation Contribution : 4.0274 % ||T1||/||T2|| : 4.8816 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 | | 0.690484 | | 3 6 | 1 1 | 71 | | 0.690484 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.051722 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.045339 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.045339 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.051722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195931 Printed all double excitations greater than 0.040137 ******************************************************************************* -------------------------- 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= 1.284504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6113197785 16.6348573670 2 0.6263174739 17.0429654191 3 1.1563975412 31.4671777933 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.442842624429147 @@ 8 2 -198.427844929017994 @@ 8 3 -197.897764861688131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6589 % Double Excitation Contribution (+/-): 0.3596 % / 0.9815 % ||T1||/||T2|| : 8.5770 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 | | 0.698917 | | 3 6 | 1 1 | 71 | | 0.698917 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.026384 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.023437 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.023437 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.026384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5674 % Double Excitation Contribution (+/-): 0.3881 % / 1.0445 % ||T1||/||T2|| : 8.2948 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 | | 0.699617 | | 3 6 | 1 1 | 71 | | -0.699620 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.026672 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.024212 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.024212 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.026673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0766 % Double Excitation Contribution (+/-): 0.0998 % / 99.8236 % ||T1||/||T2|| : 0.0277 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 | | 0.008910 | | 2 7 | 2 1 | 87 | | -0.010538 | | 2 7 | 3 1 | 88 | | -0.006412 | | 3 6 | 1 1 | 71 | | 0.008900 | | 3 6 | 2 1 | 72 | | -0.010524 | | 3 6 | 3 1 | 73 | | -0.006399 | | 6 3 | 1 1 | 40 | | 0.012216 | | 7 2 | 1 1 | 25 | | 0.012200 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.626072 | | 1 8 6 6 | 10 2 1 1 | 121 112 | (-) 36127 | -0.205299 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.626340 | | 4 5 6 6 | 2 10 1 1 | 113 120 | (-) 58603 | -0.205379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.005535 Printed all double excitations greater than 0.199923 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.156398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611019 16.626664 2 0.626034 17.035255 3 1.165681 31.719784 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.165681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611061 16.627816 2 0.626053 17.035759 3 1.165039 31.702329 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.165039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611058 16.627736 2 0.626050 17.035678 3 1.165084 31.703539 Converged root to diff. -0.000044 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.889078747320923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6754 % Double Excitation Contribution (+/-): 0.3551 % / 0.9695 % ||T1||/||T2|| : 8.6310 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 | | 0.698978 | | 3 6 | 1 1 | 71 | | 0.698978 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.026076 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.023132 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.023132 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.026076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5842 % Double Excitation Contribution (+/-): 0.3834 % / 1.0325 % ||T1||/||T2|| : 8.3444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.699678 | | 3 6 | 1 1 | 71 | | -0.699679 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.026372 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.023918 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.023918 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.026372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0839 % Double Excitation Contribution (+/-): 0.1033 % / 99.8129 % ||T1||/||T2|| : 0.0290 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 | | 0.009089 | | 2 7 | 2 1 | 87 | | -0.011034 | | 2 7 | 3 1 | 88 | | -0.006605 | | 3 6 | 1 1 | 71 | | 0.009076 | | 3 6 | 2 1 | 72 | | -0.011017 | | 3 6 | 3 1 | 73 | | -0.006590 | | 6 3 | 1 1 | 40 | | 0.012992 | | 7 2 | 1 1 | 25 | | 0.012995 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.621677 | | 1 8 6 6 | 10 2 1 1 | 121 112 | (-) 36127 | -0.209911 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.622083 | | 4 5 6 6 | 2 10 1 1 | 113 120 | (-) 58603 | -0.210027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.005792 Printed all double excitations greater than 0.199916 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= 0.626050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610081 16.601135 2 0.625155 17.011346 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= 0.625155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610078 16.601056 2 0.625153 17.011266 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.429009858063608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7288 % Double Excitation Contribution (+/-): 0.3405 % / 0.9306 % ||T1||/||T2|| : 8.8129 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 | | 0.699172 | | 3 6 | 1 1 | 71 | | 0.699172 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.025084 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.025084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6434 % Double Excitation Contribution (+/-): 0.3667 % / 0.9899 % ||T1||/||T2|| : 8.5271 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 | | 0.699895 | | 3 6 | 1 1 | 71 | | -0.699895 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.025331 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.025331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023295 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610059 16.600562 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.444102964734697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7301 % Double Excitation Contribution (+/-): 0.3402 % / 0.9297 % ||T1||/||T2|| : 8.8172 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 | | 0.699177 | | 3 6 | 1 1 | 71 | | 0.699177 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.025065 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.025065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022538 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.4297190897 Total MP2 energy: -199.0358245903 Total CC2 energy: -199.0383779391 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7960056 | 21.66041 | 174703.038 | 97.09 | | ^1Ag | 2 | 0.8585297 | 23.36178 | 188425.486 | 96.30 | | ^1Ag | 3 | 1.0238505 | 27.86039 | 224709.198 | 96.63 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7594384 | 20.66537 | 166677.470 | 99.06 | | ^3Ag | 2 | 0.7817083 | 21.27137 | 171565.144 | 98.92 | | ^3Ag | 3 | 0.9757869 | 26.55251 | 214160.458 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5225413 | 14.21907 | 114684.569 | 96.45 | | ^1B3u | 2 | 0.8304413 | 22.59746 | 182260.798 | 97.58 | | ^1B3u | 3 | 1.0278402 | 27.96896 | 225584.855 | 95.22 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4981896 | 13.55643 | 109339.982 | 98.82 | | ^3B3u | 2 | 0.7772265 | 21.14941 | 170581.489 | 99.16 | | ^3B3u | 3 | 1.0024772 | 27.27879 | 220018.312 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5225413 | 14.21907 | 114684.569 | 96.45 | | ^1B2u | 2 | 0.8304413 | 22.59746 | 182260.798 | 97.58 | | ^1B2u | 3 | 1.0278402 | 27.96896 | 225584.855 | 95.22 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4981896 | 13.55643 | 109339.982 | 98.82 | | ^3B2u | 2 | 0.7772265 | 21.14941 | 170581.489 | 99.16 | | ^3B2u | 3 | 1.0024772 | 27.27879 | 220018.312 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7956820 | 21.65161 | 174632.008 | 96.79 | | ^1B1g | 2 | 0.7960059 | 21.66042 | 174703.105 | 96.60 | | ^1B1g | 3 | 1.1004265 | 29.94413 | 241515.689 | 95.18 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7817084 | 21.27137 | 171565.164 | 98.92 | | ^3B1g | 2 | 0.7961376 | 21.66401 | 174732.002 | 98.83 | | ^3B1g | 3 | 1.0926974 | 29.73381 | 239819.346 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6132165 | 16.68647 | 134585.456 | 96.73 | | ^1B1u | 2 | 0.6369319 | 17.33180 | 139790.401 | 96.35 | | ^1B1u | 3 | 0.9699221 | 26.39292 | 212873.293 | 96.37 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5835563 | 15.87938 | 128075.810 | 98.99 | | ^3B1u | 2 | 0.6028849 | 16.40533 | 132317.930 | 98.89 | | ^3B1u | 3 | 0.9454753 | 25.72769 | 207507.842 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5350361 | 14.55907 | 117426.847 | 96.66 | | ^1B2g | 2 | 0.7014767 | 19.08815 | 153956.345 | 96.43 | | ^1B2g | 3 | 1.0112581 | 27.51773 | 221945.506 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5215069 | 14.19092 | 114457.534 | 98.89 | | ^3B2g | 2 | 0.6986519 | 19.01128 | 153336.356 | 98.77 | | ^3B2g | 3 | 0.9914287 | 26.97815 | 217593.454 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5350361 | 14.55907 | 117426.847 | 96.66 | | ^1B3g | 2 | 0.7014767 | 19.08815 | 153956.345 | 96.43 | | ^1B3g | 3 | 1.0112581 | 27.51773 | 221945.506 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5215069 | 14.19092 | 114457.534 | 98.89 | | ^3B3g | 2 | 0.6986519 | 19.01128 | 153336.356 | 98.77 | | ^3B3g | 3 | 0.9914287 | 26.97815 | 217593.454 | 98.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6132160 | 16.68646 | 134585.362 | 96.73 | | ^1Au | 2 | 0.6167802 | 16.78344 | 135367.607 | 96.82 | | ^1Au | 3 | 1.2841982 | 34.94481 | 281848.928 | 95.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6028841 | 16.40531 | 132317.756 | 98.89 | | ^3Au | 2 | 0.6177980 | 16.81114 | 135590.996 | 98.83 | | ^3Au | 3 | 1.2770589 | 34.75054 | 280282.034 | 98.29 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.2423723217 2 ^1Ag -198.1798482475 3 ^1Ag -198.0145274873 1 ^3Ag -198.2789395006 2 ^3Ag -198.2566696197 3 ^3Ag -198.0625910866 1 ^1B3u -198.5158365910 2 ^1B3u -198.2079366344 3 ^1B3u -198.0105377030 1 ^3B3u -198.5401883219 2 ^3B3u -198.2611514790 3 ^3B3u -198.0359007399 1 ^1B2u -198.5158365910 2 ^1B2u -198.2079366344 3 ^1B2u -198.0105377030 1 ^3B2u -198.5401883219 2 ^3B2u -198.2611514790 3 ^3B2u -198.0359007399 1 ^1B1g -198.2426959583 2 ^1B1g -198.2423720157 3 ^1B1g -197.9379514802 1 ^3B1g -198.2566695258 2 ^3B1g -198.2422403502 3 ^3B1g -197.9456805882 1 ^1B1u -198.4251614752 2 ^1B1u -198.4014459991 3 ^1B1u -198.0684558401 1 ^3B1u -198.4548216059 2 ^3B1u -198.4354930866 3 ^3B1u -198.0929026346 1 ^1B2g -198.5033418512 2 ^1B2g -198.3369012117 3 ^1B2g -198.0271197966 1 ^3B2g -198.5168710357 2 ^3B2g -198.3397260887 3 ^3B2g -198.0469492065 1 ^1B3g -198.5033418512 2 ^1B3g -198.3369012117 3 ^1B3g -198.0271197966 1 ^3B3g -198.5168710357 2 ^3B3g -198.3397260887 3 ^3B3g -198.0469492065 1 ^1Au -198.4251619060 2 ^1Au -198.4215977318 3 ^1Au -197.7541797201 1 ^3Au -198.4354938752 2 ^3Au -198.4205798970 3 ^3Au -197.7613190156 Total SCF energy: -198.4297190897 Total RSTAR energy: -199.0383779391 Total CCSD energy: -199.0405366769 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8013816 | 21.80670 | 175882.935 | 97.11 | | ^1Ag | 2 | 0.8717771 | 23.72226 | 191332.953 | 96.65 | | ^1Ag | 3 | 1.0303288 | 28.03667 | 226131.025 | 96.66 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7632765 | 20.76981 | 167519.819 | 99.17 | | ^3Ag | 2 | 0.7869097 | 21.41290 | 172706.720 | 99.04 | | ^3Ag | 3 | 0.9795864 | 26.65590 | 214994.366 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5317129 | 14.46864 | 116697.488 | 96.71 | | ^1B3u | 2 | 0.8306745 | 22.60380 | 182311.985 | 97.28 | | ^1B3u | 3 | 1.0344657 | 28.14924 | 227038.985 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5055802 | 13.75754 | 110962.023 | 98.98 | | ^3B3u | 2 | 0.7759806 | 21.11551 | 170308.052 | 99.10 | | ^3B3u | 3 | 1.0064530 | 27.38698 | 220890.908 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5317129 | 14.46864 | 116697.488 | 96.71 | | ^1B2u | 2 | 0.8306745 | 22.60380 | 182311.985 | 97.28 | | ^1B2u | 3 | 1.0344657 | 28.14924 | 227038.985 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5055802 | 13.75754 | 110962.023 | 98.98 | | ^3B2u | 2 | 0.7759806 | 21.11551 | 170308.052 | 99.10 | | ^3B2u | 3 | 1.0064530 | 27.38698 | 220890.908 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8013819 | 21.80671 | 175882.998 | 96.63 | | ^1B1g | 2 | 0.8015577 | 21.81149 | 175921.578 | 96.90 | | ^1B1g | 3 | 1.1077620 | 30.14374 | 243125.647 | 94.97 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7869113 | 21.41295 | 172707.074 | 99.04 | | ^3B1g | 2 | 0.8014902 | 21.80966 | 175906.770 | 98.94 | | ^3B1g | 3 | 1.1007105 | 29.95186 | 241578.032 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6189339 | 16.84205 | 135840.295 | 96.81 | | ^1B1u | 2 | 0.6466036 | 17.59498 | 141913.088 | 96.59 | | ^1B1u | 3 | 0.9784330 | 26.62452 | 214741.220 | 96.52 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5876150 | 15.98982 | 128966.586 | 99.09 | | ^3B1u | 2 | 0.6082545 | 16.55145 | 133496.441 | 99.01 | | ^3B1u | 3 | 0.9510779 | 25.88015 | 208737.480 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5406262 | 14.71119 | 118653.727 | 96.68 | | ^1B2g | 2 | 0.7085177 | 19.27975 | 155501.667 | 96.57 | | ^1B2g | 3 | 1.0217960 | 27.80448 | 224258.294 | 94.91 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5265349 | 14.32774 | 115561.048 | 98.99 | | ^3B2g | 2 | 0.7049436 | 19.18249 | 154717.232 | 98.90 | | ^3B2g | 3 | 0.9999220 | 27.20926 | 219457.503 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5406262 | 14.71119 | 118653.727 | 96.68 | | ^1B3g | 2 | 0.7085177 | 19.27975 | 155501.667 | 96.57 | | ^1B3g | 3 | 1.0217960 | 27.80448 | 224258.294 | 94.91 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5265349 | 14.32774 | 115561.048 | 98.99 | | ^3B3g | 2 | 0.7049436 | 19.18249 | 154717.232 | 98.90 | | ^3B3g | 3 | 0.9999220 | 27.20926 | 219457.503 | 98.36 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6189343 | 16.84206 | 135840.374 | 96.81 | | ^1Au | 2 | 0.6227749 | 16.94657 | 136683.299 | 96.94 | | ^1Au | 3 | 1.2919800 | 35.15656 | 283556.824 | 95.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6082565 | 16.55150 | 133496.860 | 99.01 | | ^3Au | 2 | 0.6236247 | 16.96969 | 136869.804 | 98.94 | | ^3Au | 3 | 1.2845040 | 34.95313 | 281916.039 | 98.39 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.2391550512 2 ^1Ag -198.1687595892 3 ^1Ag -198.0102079075 1 ^3Ag -198.2772602138 2 ^3Ag -198.2536269537 3 ^3Ag -198.0609502605 1 ^1B3u -198.5088237940 2 ^1B3u -198.2098621447 3 ^1B3u -198.0060709352 1 ^3B3u -198.5349564933 2 ^3B3u -198.2645560899 3 ^3B3u -198.0340836361 1 ^1B2u -198.5088237940 2 ^1B2u -198.2098621447 3 ^1B2u -198.0060709352 1 ^3B2u -198.5349564933 2 ^3B2u -198.2645560899 3 ^3B2u -198.0340836361 1 ^1B1g -198.2391547676 2 ^1B1g -198.2389789831 3 ^1B1g -197.9327747084 1 ^3B1g -198.2536253419 2 ^3B1g -198.2390464521 3 ^3B1g -197.9398261619 1 ^1B1u -198.4216027481 2 ^1B1u -198.3939330649 3 ^1B1u -198.0621036771 1 ^3B1u -198.4529216711 2 ^3B1u -198.4322821294 3 ^3B1u -198.0894587309 1 ^1B2g -198.4999105119 2 ^1B2g -198.3320189446 3 ^1B2g -198.0187406975 1 ^3B2g -198.5140017957 2 ^3B2g -198.3355930912 3 ^3B2g -198.0406147125 1 ^1B3g -198.4999105119 2 ^1B3g -198.3320189446 3 ^1B3g -198.0187406975 1 ^3B3g -198.5140017957 2 ^3B3g -198.3355930912 3 ^3B3g -198.0406147125 1 ^1Au -198.4216023877 2 ^1Au -198.4177617373 3 ^1Au -197.7485567109 1 ^3Au -198.4322802228 2 ^3Au -198.4169119563 3 ^3Au -197.7560326796 Total SCF energy: -198.4297190897 Total RSTAR energy: -199.0405366769 Total CC3 energy: -199.0541624029 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8024825 | 21.83666 | 176124.545 | 96.39 | | ^1Ag | 2 | 0.8718961 | 23.72550 | 191359.079 | 95.51 | | ^1Ag | 3 | 1.0291555 | 28.00475 | 225873.528 | 95.50 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7659711 | 20.84313 | 168111.217 | 98.95 | | ^3Ag | 2 | 0.7887873 | 21.46400 | 173118.811 | 98.78 | | ^3Ag | 3 | 0.9800021 | 26.66721 | 215085.600 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5324998 | 14.49006 | 116870.193 | 95.78 | | ^1B3u | 2 | 0.8298630 | 22.58172 | 182133.872 | 96.70 | | ^1B3u | 3 | 1.0315337 | 28.06946 | 226395.486 | 92.77 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5069582 | 13.79503 | 111264.467 | 98.68 | | ^3B3u | 2 | 0.7752872 | 21.09664 | 170155.875 | 98.88 | | ^3B3u | 3 | 1.0040766 | 27.32231 | 220369.335 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5324998 | 14.49006 | 116870.193 | 95.78 | | ^1B2u | 2 | 0.8298630 | 22.58172 | 182133.872 | 96.70 | | ^1B2u | 3 | 1.0315337 | 28.06946 | 226395.486 | 92.77 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5069582 | 13.79503 | 111264.467 | 98.68 | | ^3B2u | 2 | 0.7752872 | 21.09664 | 170155.875 | 98.88 | | ^3B2u | 3 | 1.0040766 | 27.32231 | 220369.335 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8024829 | 21.83667 | 176124.634 | 95.72 | | ^1B1g | 2 | 0.8030209 | 21.85131 | 176242.722 | 96.06 | | ^1B1g | 3 | 1.1046868 | 30.06006 | 242450.734 | 91.24 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7887915 | 21.46411 | 173119.730 | 98.78 | | ^3B1g | 2 | 0.8030135 | 21.85111 | 176241.090 | 98.64 | | ^3B1g | 3 | 1.0992327 | 29.91164 | 241253.680 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6202554 | 16.87801 | 136130.316 | 95.97 | | ^1B1u | 2 | 0.6476567 | 17.62364 | 142144.222 | 95.61 | | ^1B1u | 3 | 0.9785328 | 26.62723 | 214763.119 | 95.37 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5900438 | 16.05591 | 129499.634 | 98.85 | | ^3B1u | 2 | 0.6100537 | 16.60040 | 133891.300 | 98.73 | | ^3B1u | 3 | 0.9518874 | 25.90217 | 208915.136 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5411112 | 14.72438 | 118760.169 | 95.82 | | ^1B2g | 2 | 0.7094622 | 19.30545 | 155708.952 | 95.55 | | ^1B2g | 3 | 1.0180277 | 27.70194 | 223431.251 | 91.78 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5278007 | 14.36219 | 115838.861 | 98.71 | | ^3B2g | 2 | 0.7065066 | 19.22502 | 155060.272 | 98.56 | | ^3B2g | 3 | 0.9965514 | 27.11754 | 218717.752 | 97.33 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5411112 | 14.72438 | 118760.169 | 95.82 | | ^1B3g | 2 | 0.7094622 | 19.30545 | 155708.952 | 95.55 | | ^1B3g | 3 | 1.0180277 | 27.70194 | 223431.251 | 91.78 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5278007 | 14.36219 | 115838.861 | 98.71 | | ^3B3g | 2 | 0.7065066 | 19.22502 | 155060.272 | 98.56 | | ^3B3g | 3 | 0.9965514 | 27.11754 | 218717.752 | 97.33 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6202566 | 16.87804 | 136130.595 | 95.97 | | ^1Au | 2 | 0.6241905 | 16.98509 | 136993.987 | 96.12 | | ^1Au | 3 | 1.1784884 | 32.06830 | 258648.301 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6100594 | 16.60056 | 133892.569 | 98.73 | | ^3Au | 2 | 0.6251525 | 17.01127 | 137205.123 | 98.64 | | ^3Au | 3 | 1.1650837 | 31.70354 | 255706.303 | 0.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.2516799244 2 ^1Ag -198.1822662751 3 ^1Ag -198.0250068753 1 ^3Ag -198.2881913311 2 ^3Ag -198.2653750550 3 ^3Ag -198.0741602915 1 ^1B3u -198.5216626193 2 ^1B3u -198.2242994143 3 ^1B3u -198.0226286574 1 ^3B3u -198.5472041850 2 ^3B3u -198.2788751822 3 ^3B3u -198.0500858246 1 ^1B2u -198.5216626193 2 ^1B2u -198.2242994143 3 ^1B2u -198.0226286574 1 ^3B2u -198.5472041850 2 ^3B2u -198.2788751822 3 ^3B2u -198.0500858246 1 ^1B1g -198.2516795146 2 ^1B1g -198.2511414669 3 ^1B1g -197.9494755669 1 ^3B1g -198.2653708649 2 ^3B1g -198.2511489055 3 ^3B1g -197.9549297475 1 ^1B1u -198.4339070403 2 ^1B1u -198.4065056689 3 ^1B1u -198.0756296258 1 ^3B1u -198.4641186515 2 ^3B1u -198.4441087480 3 ^3B1u -198.1022749973 1 ^1B2g -198.5130512524 2 ^1B2g -198.3447002070 3 ^1B2g -198.0361347065 1 ^3B2g -198.5263617121 2 ^3B2g -198.3476558119 3 ^3B2g -198.0576109880 1 ^1B3g -198.5130512524 2 ^1B3g -198.3447002070 3 ^1B3g -198.0361347065 1 ^3B3g -198.5263617121 2 ^3B3g -198.3476558119 3 ^3B3g -198.0576109880 1 ^1Au -198.4339057670 2 ^1Au -198.4299718659 3 ^1Au -197.8756740198 1 ^3Au -198.4441029647 2 ^3Au -198.4290098581 3 ^3Au -197.8890787473 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 124783.447 31289.110 Date and time (Linux) : Thu Jan 23 04:42:34 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 34 hours 39 minutes 47 seconds Total wall time used in DALTON: 8 hours 41 minutes 30 seconds Date and time (Linux) : Thu Jan 23 04:42:34 2020 Host name : nazare013.cluster