************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:00:33 2020 Host name : nazare073.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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 0.80000000 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 0.8000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000 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: 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.809721 0.000000 1.000000 0.000000 IC 6.809721 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 74214.35 MHz ( 2.475524 cm-1) @ Nuclear repulsion energy : 50.625000000000 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 1.64 seconds Total CPU time used in HERMIT: 1.78 seconds Total wall time used in HERMIT: 0.60 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 -26.441656 -2.189683 -0.683623 Huckel EHT eigenvalues for symmetry : 2 -0.925118 Huckel EHT eigenvalues for symmetry : 3 -0.925118 Huckel EHT eigenvalues for symmetry : 5 -26.426873 -1.293692 -0.334873 Huckel EHT eigenvalues for symmetry : 6 -0.534882 Huckel EHT eigenvalues for symmetry : 7 -0.534882 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:00:34 2020 Host name : nazare073.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.20 seconds @ 1 -197.247875123 5.51D+00 -1.97D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.975030 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -197.947032949 1.32D+00 -6.99D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.967974 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.000626032 3.84D-01 -5.36D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.980185 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.005682632 7.45D-02 -5.06D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.976327 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.005979320 8.94D-03 -2.97D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.977000 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.005983377 8.71D-04 -4.06D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.976926 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.005983425 1.59D-04 -4.80D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.976931 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.005983427 1.32D-05 -1.48D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.976930 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.005983427 8.60D-07 -1.16D-11 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.005983426628 8.60D-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 -26.37936258 -2.48420444 -1.01263329 0.46964233 0.60223716 1.31881743 1.79366270 2.03049643 2.77219572 4.22966847 4.55162426 5.09250286 5.15628647 5.64857550 7.69579601 11.00507217 11.50621348 11.64728820 12.53065256 13.62691724 14.83709663 15.11992153 15.35059380 2 B3u -1.14206175 0.50520407 1.76350204 2.03078908 4.07593719 4.52166004 5.05777197 6.08017056 10.97549639 12.28129180 14.41784262 14.99914243 15.22624964 17.14205345 30.94436082 33.84360923 3 B2u -1.14206175 0.50520407 1.76350204 2.03078908 4.07593719 4.52166004 5.05777197 6.08017056 10.97549639 12.28129180 14.41784262 14.99914243 15.22624964 17.14205345 30.94436082 33.84360923 4 B1g 1.31881751 4.22966847 5.15628651 11.50621348 11.64728818 14.83709691 15.35059345 31.07658264 5 B1u -26.37543095 -1.27769983 0.40665566 1.02202280 1.28777702 1.93480752 1.99795002 2.66966522 3.95570920 5.34820977 5.52631210 5.62436579 6.14916496 6.86170753 9.47378945 11.49064797 12.19554947 14.48867091 14.75819180 15.14918670 15.32948677 16.96355432 6 B2g -0.42155656 0.69993175 2.16861176 2.63749830 4.89556636 4.93091307 5.60484889 8.13013985 12.75992568 13.58157310 14.74456969 15.30989796 15.73499932 20.87113103 31.97882452 36.32602938 7 B3g -0.42155656 0.69993175 2.16861176 2.63749830 4.89556636 4.93091307 5.60484889 8.13013985 12.75992568 13.58157310 14.74456969 15.30989796 15.73499932 20.87113103 31.97882452 36.32602938 8 Au 1.93480769 5.34820979 6.14916491 12.19554947 14.48867092 15.32948674 16.96355427 31.52623872 E(LUMO) : 0.40665566 au (symmetry 5) - E(HOMO) : -0.42155656 au (symmetry 7) ------------------------------------------ gap : 0.82821222 au NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS Largest off-diagonal Fock matrix element is 8.60D-04 --- Writing SIRIFC interface file CPU and wall time for SCF : 0.472 0.281 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.005983426628 @ Nuclear repulsion: 50.625000000000 @ Electronic energy: -248.630983426628 @ Final gradient norm: 0.000000859898 Date and time (Linux) : Wed Jan 22 20:00:34 2020 Host name : nazare073.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7087 -0.0120 0.0019 0.0838 -0.0099 0.0000 0.1265 2 F :s 0.0091 0.6308 0.2629 0.0631 0.0084 0.0000 0.7620 3 F :s -0.0001 0.0123 -0.0331 -0.8566 0.3240 -0.0000 -1.7754 4 F :s -0.0024 -0.0894 0.0634 0.0790 0.0042 0.0000 1.3398 5 F :s -0.0029 -0.1244 0.1984 2.9689 -0.4162 0.0000 2.5629 6 F :pz -0.0131 -0.3664 0.6826 -0.1793 -0.1194 0.0000 -0.2158 7 F :pz 0.0065 -0.0086 -0.0025 0.1798 0.2859 -0.0000 -0.3880 8 F :pz 0.0071 0.1221 -0.0813 -0.8396 -1.6931 -0.0000 2.6097 9 F :pz 0.0030 0.0803 -0.0853 0.2705 1.6964 -0.0000 -1.2463 10 F :dxx -0.0006 -0.0007 0.0020 -0.0306 0.0049 -0.0058 -0.0535 11 F :dyy -0.0006 -0.0007 0.0020 -0.0306 0.0049 0.0058 -0.0535 12 F :dzz -0.0002 0.0039 -0.0035 -0.0298 0.0013 -0.0000 -0.0160 13 F :dxx 0.0002 -0.0073 0.0051 -0.0576 0.0089 -0.0247 -0.1186 14 F :dyy 0.0002 -0.0073 0.0051 -0.0576 0.0089 0.0247 -0.1186 15 F :dzz -0.0005 0.0270 -0.0240 -0.0687 0.0902 -0.0000 -0.2444 16 F :dxx -0.0001 -0.0000 -0.0091 -0.5607 0.1912 -0.3027 -1.0696 17 F :dyy -0.0001 -0.0000 -0.0091 -0.5607 0.1912 0.3027 -1.0696 18 F :dzz 0.0001 0.0078 -0.0234 -0.5668 0.0440 -0.0000 -0.3558 22 F :fxxz -0.0002 -0.0046 0.0009 0.0859 0.1655 0.0004 -0.2197 23 F :fyyz -0.0002 -0.0046 0.0009 0.0859 0.1655 -0.0004 -0.2197 24 F :fzzz -0.0003 -0.0084 0.0040 0.0871 0.2017 0.0000 -0.3421 25 F :g500 -0.0001 0.0005 -0.0002 -0.0102 0.0027 0.0060 -0.0180 26 F :g500 -0.0002 0.0009 -0.0005 -0.0203 0.0054 -0.0000 -0.0361 27 F :g500 -0.0001 -0.0006 0.0006 -0.0206 0.0055 0.0046 -0.0385 28 F :g500 -0.0001 0.0005 -0.0002 -0.0102 0.0027 -0.0060 -0.0180 29 F :g500 -0.0001 -0.0006 0.0006 -0.0206 0.0055 -0.0046 -0.0385 Orbital 8 9 10 11 12 13 1 F :s -0.1797 -0.0619 -0.0000 0.1717 -0.3494 -0.0000 2 F :s -1.0399 -0.2786 -0.0000 0.4053 -0.7565 -0.0000 3 F :s 1.4929 0.2326 0.0000 -4.0693 4.1437 0.0000 4 F :s -2.2694 -3.6543 -0.0000 5.1811 -7.5556 -0.0000 5 F :s -2.3013 0.6219 -0.0000 2.0083 -2.1107 -0.0000 6 F :pz -0.4893 0.0963 -0.0000 -0.0464 0.2653 -0.0000 7 F :pz -0.6721 2.5865 0.0000 -0.1173 -0.2249 0.0000 8 F :pz 3.6338 -9.1650 0.0000 3.2693 2.4812 0.0000 9 F :pz -0.7619 -0.1864 -0.0000 -0.9587 -0.5098 0.0000 10 F :dxx 0.0534 0.0126 -0.0250 -0.0743 0.1451 -0.0656 11 F :dyy 0.0534 0.0126 0.0250 -0.0743 0.1451 0.0656 12 F :dzz 0.0713 0.0619 0.0000 -0.0529 0.1588 0.0000 13 F :dxx 0.1137 0.0648 -0.0161 -0.1847 0.3598 -0.0217 14 F :dyy 0.1137 0.0648 0.0161 -0.1847 0.3598 0.0217 15 F :dzz 0.0223 -0.3663 0.0000 -0.9181 0.0339 0.0000 16 F :dxx 0.7383 -0.3875 0.1521 -1.1769 1.0014 0.1755 17 F :dyy 0.7383 -0.3875 -0.1521 -1.1769 1.0014 -0.1755 18 F :dzz 1.2731 1.8639 0.0000 -0.1691 1.5770 0.0000 19 F :fxxz -0.0203 0.0205 -0.0211 -0.0309 -0.0376 0.0197 20 F :fyyz -0.0203 0.0205 0.0211 -0.0309 -0.0376 -0.0197 21 F :fzzz -0.0148 0.0558 0.0000 -0.0052 -0.0193 -0.0000 22 F :fxxz -0.3537 1.0906 0.2750 -0.3528 -0.3383 -0.1649 23 F :fyyz -0.3537 1.0906 -0.2750 -0.3528 -0.3383 0.1649 24 F :fzzz -0.4401 0.8659 -0.0000 -0.6900 -0.5335 -0.0000 25 F :g500 0.0187 0.0040 -0.0181 -0.0335 0.0495 -0.0427 26 F :g500 0.0375 0.0080 0.0000 -0.0670 0.0991 0.0000 27 F :g500 0.0372 0.0183 -0.0127 -0.0714 0.1020 -0.0514 28 F :g500 0.0187 0.0040 0.0181 -0.0335 0.0495 0.0427 29 F :g500 0.0372 0.0183 0.0127 -0.0714 0.1020 0.0514 30 F :g500 0.0286 0.0415 0.0000 0.0110 0.0719 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6857 -0.2495 0.0316 -0.6829 0.0000 0.3496 -0.5490 2 F :px 0.0002 0.4479 -0.3408 -1.5193 0.0000 0.0806 1.2506 3 F :px -0.0338 -2.1554 1.7074 6.5114 0.0000 -0.1036 -6.8470 4 F :px -0.0867 0.9900 -0.2918 -0.6131 -0.0000 -0.0703 0.6575 5 F :dxz -0.0065 0.0053 0.0129 0.0009 0.0000 0.1158 0.0253 6 F :dxz -0.0257 0.0130 0.0636 0.0156 0.0000 0.0834 0.0554 7 F :dxz -0.0171 0.0059 0.7458 -0.1017 0.0000 -0.5068 -0.0464 8 F :fxxx -0.0003 0.0120 -0.0057 -0.0311 0.0128 -0.0095 0.0710 9 F :fxyy -0.0003 0.0120 -0.0057 -0.0311 -0.0384 -0.0095 0.0710 10 F :fxzz 0.0035 0.0105 -0.0073 -0.0364 0.0000 -0.0106 0.0748 11 F :fxxx -0.0002 0.2298 -0.1588 -0.7246 -0.1354 -0.0183 1.0546 12 F :fxyy -0.0002 0.2298 -0.1588 -0.7246 0.4062 -0.0183 1.0546 13 F :fxzz 0.0065 0.2230 -0.1677 -0.7229 -0.0000 -0.1422 0.9414 14 F :g500 0.0002 0.0011 -0.0176 0.0005 0.0013 0.0796 0.0124 15 F :g500 0.0002 0.0011 -0.0176 0.0005 -0.0039 0.0796 0.0124 16 F :g500 -0.0009 0.0008 -0.0085 0.0033 -0.0000 0.0590 0.0102 Orbital 8 9 10 11 1 F :px 0.0368 0.0000 -1.6531 4.8898 2 F :px 0.5550 0.0000 0.7771 -2.3628 3 F :px -0.7478 -0.0000 1.3298 -5.3710 4 F :px -0.0175 0.0000 0.3659 -0.9929 5 F :dxz -0.0745 0.0000 0.0775 0.0509 6 F :dxz -0.0779 -0.0000 -1.2230 -1.2747 7 F :dxz 0.5910 -0.0000 -0.1867 -0.0685 8 F :fxxx -0.0154 0.0094 -0.0713 0.0135 9 F :fxyy -0.0154 -0.0282 -0.0713 0.0135 10 F :fxzz 0.0520 -0.0000 0.1872 0.1434 11 F :fxxx 0.2796 -0.0226 -0.0965 0.5281 12 F :fxyy 0.2796 0.0678 -0.0965 0.5281 13 F :fxzz -0.4991 0.0000 -0.1272 0.5158 14 F :g500 -0.0600 -0.1305 0.2829 0.1867 15 F :g500 -0.0600 0.3914 0.2829 0.1867 16 F :g500 -0.0591 0.0000 0.0322 0.1388 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6857 -0.2495 0.0316 -0.6829 0.0000 0.3496 -0.5490 2 F :py 0.0002 0.4479 -0.3408 -1.5193 -0.0000 0.0806 1.2506 3 F :py -0.0338 -2.1554 1.7074 6.5114 0.0000 -0.1036 -6.8470 4 F :py -0.0867 0.9900 -0.2918 -0.6131 -0.0000 -0.0703 0.6575 5 F :dyz -0.0065 0.0053 0.0129 0.0009 0.0000 0.1158 0.0253 6 F :dyz -0.0257 0.0130 0.0636 0.0156 0.0000 0.0834 0.0554 7 F :dyz -0.0171 0.0059 0.7458 -0.1017 0.0000 -0.5068 -0.0464 8 F :fxxy -0.0003 0.0120 -0.0057 -0.0311 -0.0384 -0.0095 0.0710 9 F :fyyy -0.0003 0.0120 -0.0057 -0.0311 0.0128 -0.0095 0.0710 10 F :fyzz 0.0035 0.0105 -0.0073 -0.0364 0.0000 -0.0106 0.0748 11 F :fxxy -0.0002 0.2298 -0.1588 -0.7246 0.4062 -0.0183 1.0546 12 F :fyyy -0.0002 0.2298 -0.1588 -0.7246 -0.1354 -0.0183 1.0546 13 F :fyzz 0.0065 0.2230 -0.1677 -0.7229 -0.0000 -0.1422 0.9414 14 F :g500 0.0002 0.0011 -0.0176 0.0005 -0.0039 0.0796 0.0124 15 F :g500 0.0002 0.0011 -0.0176 0.0005 0.0013 0.0796 0.0124 16 F :g500 -0.0009 0.0008 -0.0085 0.0033 -0.0000 0.0590 0.0102 Orbital 8 9 10 11 1 F :py 0.0368 0.0000 -1.6531 4.8898 2 F :py 0.5550 -0.0000 0.7771 -2.3628 3 F :py -0.7478 -0.0000 1.3298 -5.3710 4 F :py -0.0175 0.0000 0.3659 -0.9929 5 F :dyz -0.0745 0.0000 0.0775 0.0509 6 F :dyz -0.0779 -0.0000 -1.2230 -1.2747 7 F :dyz 0.5910 0.0000 -0.1867 -0.0685 8 F :fxxy -0.0154 -0.0282 -0.0713 0.0135 9 F :fyyy -0.0154 0.0094 -0.0713 0.0135 10 F :fyzz 0.0520 -0.0000 0.1872 0.1434 11 F :fxxy 0.2796 0.0678 -0.0965 0.5281 12 F :fyyy 0.2796 -0.0226 -0.0965 0.5281 13 F :fyzz -0.4991 0.0000 -0.1272 0.5158 14 F :g500 -0.0600 0.3914 0.2829 0.1867 15 F :g500 -0.0600 -0.1305 0.2829 0.1867 16 F :g500 -0.0591 0.0000 0.0322 0.1388 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0116 -0.0501 0.1313 -0.0000 -0.0297 -0.1760 -0.0312 2 F :dxy 0.0496 -0.0321 0.0429 0.0000 0.0362 3.9885 0.3494 3 F :dxy 0.6054 0.3042 -0.3509 0.0000 0.0725 0.0930 -0.0093 4 F :fxyz -0.0041 -0.0423 -0.0394 0.0000 -0.2277 -0.0687 0.7919 5 F :fxyz -0.0009 0.5500 0.3297 -0.0000 0.1427 0.0028 -0.3340 6 F :g500 -0.0121 -0.0361 0.0854 -0.1994 -0.0858 -0.5036 -0.0822 7 F :g500 -0.0121 -0.0361 0.0854 0.1994 -0.0858 -0.5036 -0.0822 8 F :g500 -0.0092 -0.0254 0.1029 -0.0000 0.3584 -0.5014 0.1267 Orbital 8 1 F :dxy -3.7864 2 F :dxy 15.3404 3 F :dxy -0.4219 4 F :fxyz -0.0156 5 F :fxyz 0.0215 6 F :g500 -1.6404 7 F :g500 -1.6404 8 F :g500 -1.6291 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7086 -0.0028 -0.0139 0.1044 0.0212 0.0000 -0.0653 2 F :s 0.0075 0.6434 -0.2663 0.2828 -0.3571 0.0000 -0.1880 3 F :s 0.0004 0.0030 0.3747 -1.3830 -0.7893 -0.0000 0.2809 4 F :s -0.0020 0.0283 -3.1467 -5.0748 5.3517 0.0000 16.1263 5 F :s -0.0035 0.0929 -8.5443 20.0416 11.0004 -0.0000 -1.8387 6 F :pz -0.0130 0.2970 -0.0406 -0.2332 0.5268 0.0000 -0.8933 7 F :pz 0.0085 -0.0019 -0.3563 -0.4076 0.6201 0.0000 1.8467 8 F :pz 0.0035 -0.0612 4.4402 3.3997 -7.5040 -0.0000 -19.5665 9 F :pz 0.0033 -0.0458 3.5182 -4.3972 -3.3947 0.0000 -0.5933 10 F :dxx -0.0006 0.0025 0.0080 -0.0381 -0.0246 0.0012 0.0137 11 F :dyy -0.0006 0.0025 0.0080 -0.0381 -0.0246 -0.0012 0.0137 12 F :dzz 0.0000 -0.0008 -0.0047 -0.0435 0.0135 -0.0000 0.0516 13 F :dxx 0.0005 0.0019 0.0216 -0.0950 -0.0626 0.0387 0.0312 14 F :dyy 0.0005 0.0019 0.0216 -0.0950 -0.0626 -0.0387 0.0312 15 F :dzz -0.0019 -0.0024 -0.0037 -0.1675 0.0141 -0.0000 0.2131 16 F :dxx 0.0003 0.0080 0.2310 -1.5249 -0.5379 0.5361 1.0409 17 F :dyy 0.0003 0.0080 0.2310 -1.5249 -0.5379 -0.5361 1.0409 18 F :dzz 0.0004 -0.0029 -0.7968 -2.1763 1.4239 -0.0000 5.0138 19 F :fxxz -0.0003 0.0001 -0.0049 -0.0041 0.0089 0.0043 0.0258 20 F :fyyz -0.0003 0.0001 -0.0049 -0.0041 0.0089 -0.0043 0.0258 21 F :fzzz -0.0002 0.0007 0.0013 0.0060 -0.0025 -0.0000 -0.0102 22 F :fxxz 0.0001 0.0028 -0.2084 -0.1783 0.3562 -0.0344 0.9575 23 F :fyyz 0.0001 0.0028 -0.2084 -0.1783 0.3562 0.0344 0.9575 24 F :fzzz 0.0003 0.0040 -0.1000 -0.1137 0.1637 0.0000 0.5543 25 F :g500 -0.0001 0.0004 0.0053 -0.0139 -0.0109 -0.0098 -0.0016 26 F :g500 -0.0002 0.0007 0.0105 -0.0279 -0.0219 -0.0000 -0.0032 27 F :g500 -0.0000 0.0004 0.0020 -0.0266 -0.0058 -0.0041 0.0200 28 F :g500 -0.0001 0.0004 0.0053 -0.0139 -0.0109 0.0098 -0.0016 29 F :g500 -0.0000 0.0004 0.0020 -0.0266 -0.0058 0.0041 0.0200 30 F :g500 0.0000 0.0000 -0.0112 -0.0210 0.0186 -0.0000 0.0562 Orbital 8 9 10 11 12 1 F :s -0.2228 -0.0141 0.0000 -0.0333 -0.3829 2 F :s -1.3754 -0.0896 0.0000 -0.1978 -0.7772 3 F :s 3.3826 -0.8019 -0.0000 -0.8577 7.7655 4 F :s -3.9569 33.2821 0.0000 -12.8026 -11.4487 5 F :s -21.9931 3.1418 0.0000 5.3816 -16.4622 6 F :pz 0.1238 0.5962 0.0000 0.6190 0.0132 7 F :pz 0.0417 6.2813 0.0000 -6.0659 0.3759 8 F :pz 3.5425 -49.6862 -0.0000 30.1428 0.6434 9 F :pz 4.4978 -1.9068 -0.0000 -1.0135 2.8498 10 F :dxx 0.0833 -0.0173 -0.0690 0.0037 0.1781 11 F :dyy 0.0833 -0.0173 0.0690 0.0037 0.1781 12 F :dzz 0.0602 0.0628 -0.0000 0.0073 0.1701 13 F :dxx 0.2416 -0.0586 -0.0260 -0.0047 0.5892 14 F :dyy 0.2416 -0.0586 0.0260 -0.0047 0.5892 15 F :dzz 0.2814 0.4403 -0.0000 -0.4556 0.7854 16 F :dxx 2.6417 1.3599 0.4667 -1.9232 2.9672 17 F :dyy 2.6417 1.3599 -0.4667 -1.9232 2.9672 18 F :dzz 1.1169 8.8645 0.0000 -4.5928 2.2097 19 F :fxxz 0.0000 0.0844 0.0202 -0.0863 0.0004 20 F :fyyz 0.0000 0.0844 -0.0202 -0.0863 0.0004 21 F :fzzz -0.0091 -0.0219 0.0000 0.0090 -0.0162 22 F :fxxz -0.0865 2.8949 -0.2879 -2.0655 0.1739 23 F :fyyz -0.0865 2.8949 0.2879 -2.0655 0.1739 24 F :fzzz 0.0191 2.0435 0.0000 -2.4026 0.0982 25 F :g500 0.0354 -0.0188 -0.0454 -0.0052 0.0731 26 F :g500 0.0709 -0.0376 -0.0000 -0.0103 0.1462 27 F :g500 0.0515 0.0106 -0.0233 0.0060 0.1242 28 F :g500 0.0354 -0.0188 0.0454 -0.0052 0.0731 29 F :g500 0.0515 0.0106 0.0233 0.0060 0.1242 30 F :g500 0.0159 0.1105 -0.0000 -0.0195 0.0673 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7745 -0.3571 0.5774 0.2266 0.4675 -0.0000 -0.4863 2 F :px 0.0050 0.5812 1.1240 2.4442 -1.0314 -0.0000 1.9891 3 F :px 0.0238 -2.4905 -3.5390 -12.0401 2.1264 0.0000 -11.8693 4 F :px 0.1738 2.3120 1.6532 0.1695 -1.3314 0.0000 0.3810 5 F :dxz 0.0023 -0.0069 -0.0359 0.0333 0.0443 -0.0000 0.0231 6 F :dxz 0.0054 0.0218 0.0448 -0.0608 -0.3312 0.0000 -0.1602 7 F :dxz -0.0034 -0.2196 -1.8138 3.2599 2.3845 -0.0000 2.7366 8 F :fxxx 0.0005 0.0115 0.0222 0.0265 -0.0437 0.0142 0.0600 9 F :fxyy 0.0005 0.0115 0.0222 0.0265 -0.0437 -0.0425 0.0600 10 F :fxzz 0.0000 0.0097 0.0143 0.0301 -0.0315 -0.0000 0.0699 11 F :fxxx 0.0030 0.2601 0.4719 1.0587 -0.5450 -0.1723 1.3646 12 F :fxyy 0.0030 0.2601 0.4719 1.0587 -0.5450 0.5168 1.3646 13 F :fxzz 0.0033 0.3193 0.7856 0.6029 -1.5590 -0.0000 0.3410 14 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 0.0003 0.0082 15 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 -0.0010 0.0082 16 F :g500 0.0000 -0.0079 -0.0396 0.0594 0.1171 -0.0000 0.0832 Orbital 8 9 10 11 1 F :px -0.0803 2.3985 -0.0000 4.1413 2 F :px -0.3281 -0.6697 -0.0000 -1.6388 3 F :px -1.8834 -1.5533 -0.0000 -6.6415 4 F :px -0.5082 -0.0357 -0.0000 -0.8956 5 F :dxz 0.3447 -0.1714 0.0000 -0.0762 6 F :dxz -0.1042 -0.1928 -0.0000 1.6840 7 F :dxz 2.2348 -1.4787 0.0000 0.8770 8 F :fxxx -0.0161 0.0488 0.0107 -0.0268 9 F :fxyy -0.0161 0.0488 -0.0322 -0.0268 10 F :fxzz 0.0125 0.0225 0.0000 0.1606 11 F :fxxx 0.0125 0.2423 0.0312 0.6366 12 F :fxyy 0.0125 0.2423 -0.0935 0.6366 13 F :fxzz -1.4206 1.2006 -0.0000 0.1888 14 F :g500 0.1970 0.0861 -0.1692 -0.2546 15 F :g500 0.1970 0.0861 0.5075 -0.2546 16 F :g500 0.2565 -0.4077 0.0000 -0.0532 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7745 -0.3571 0.5774 0.2266 0.4675 -0.0000 -0.4863 2 F :py 0.0050 0.5812 1.1240 2.4442 -1.0314 -0.0000 1.9891 3 F :py 0.0238 -2.4905 -3.5390 -12.0401 2.1264 0.0000 -11.8693 4 F :py 0.1738 2.3120 1.6532 0.1695 -1.3314 0.0000 0.3810 5 F :dyz 0.0023 -0.0069 -0.0359 0.0333 0.0443 -0.0000 0.0231 6 F :dyz 0.0054 0.0218 0.0448 -0.0608 -0.3312 0.0000 -0.1602 7 F :dyz -0.0034 -0.2196 -1.8138 3.2599 2.3845 -0.0000 2.7366 8 F :fxxy 0.0005 0.0115 0.0222 0.0265 -0.0437 -0.0425 0.0600 9 F :fyyy 0.0005 0.0115 0.0222 0.0265 -0.0437 0.0142 0.0600 10 F :fyzz 0.0000 0.0097 0.0143 0.0301 -0.0315 -0.0000 0.0699 11 F :fxxy 0.0030 0.2601 0.4719 1.0587 -0.5450 0.5168 1.3646 12 F :fyyy 0.0030 0.2601 0.4719 1.0587 -0.5450 -0.1723 1.3646 13 F :fyzz 0.0033 0.3193 0.7856 0.6029 -1.5590 -0.0000 0.3410 14 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 -0.0010 0.0082 15 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 0.0003 0.0082 16 F :g500 0.0000 -0.0079 -0.0396 0.0594 0.1171 -0.0000 0.0832 Orbital 8 9 10 11 1 F :py -0.0803 2.3985 -0.0000 4.1413 2 F :py -0.3281 -0.6697 -0.0000 -1.6388 3 F :py -1.8834 -1.5533 0.0000 -6.6415 4 F :py -0.5082 -0.0357 -0.0000 -0.8956 5 F :dyz 0.3447 -0.1714 0.0000 -0.0762 6 F :dyz -0.1042 -0.1928 -0.0000 1.6840 7 F :dyz 2.2348 -1.4787 0.0000 0.8770 8 F :fxxy -0.0161 0.0488 -0.0322 -0.0268 9 F :fyyy -0.0161 0.0488 0.0107 -0.0268 10 F :fyzz 0.0125 0.0225 0.0000 0.1606 11 F :fxxy 0.0125 0.2423 -0.0935 0.6366 12 F :fyyy 0.0125 0.2423 0.0312 0.6366 13 F :fyzz -1.4206 1.2006 -0.0000 0.1888 14 F :g500 0.1970 0.0861 0.5075 -0.2546 15 F :g500 0.1970 0.0861 -0.1692 -0.2546 16 F :g500 0.2565 -0.4077 0.0000 -0.0532 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0024 0.1381 -0.1028 -0.0000 -0.0983 0.2065 -0.1608 2 F :dxy 0.0778 0.0513 0.0783 0.0000 2.9316 -2.5210 1.8866 3 F :dxy 1.0723 -0.9334 -0.4404 0.0000 0.4267 0.3510 -0.0924 4 F :fxyz 0.0086 -0.0405 -0.0754 -0.0000 0.1471 0.6146 0.5795 5 F :fxyz -0.0691 0.5759 1.2532 0.0000 -0.6012 -0.9237 0.3000 6 F :g500 -0.0197 0.0908 -0.0611 -0.2092 -0.4178 0.2839 -0.1843 7 F :g500 -0.0197 0.0908 -0.0611 0.2092 -0.4178 0.2839 -0.1843 8 F :g500 -0.0083 0.0466 -0.0868 -0.0000 0.0733 0.6870 -0.7955 Orbital 8 1 F :dxy -3.7958 2 F :dxy 15.3280 3 F :dxy -0.4914 4 F :fxyz 0.0235 5 F :fxyz -0.0327 6 F :g500 -1.6280 7 F :g500 -1.6280 8 F :g500 -1.6366 Total CPU time used in SIRIUS : 0.51 seconds Total wall time used in SIRIUS : 0.29 seconds Date and time (Linux) : Wed Jan 22 20:00:34 2020 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -198.6108692415127450 Iter. 1: Coupled cluster CC2 energy : -198.6108413606332590 Iter. 2: Coupled cluster CC2 energy : -198.6129089336290008 Iter. 3: Coupled cluster CC2 energy : -198.6130967192515584 Iter. 4: Coupled cluster CC2 energy : -198.6130375963536210 Iter. 5: Coupled cluster CC2 energy : -198.6130348894706685 Iter. 6: Coupled cluster CC2 energy : -198.6130359760616955 Iter. 7: Coupled cluster CC2 energy : -198.6130360255906737 Iter. 8: Coupled cluster CC2 energy : -198.6130359934276441 Iter. 9: Coupled cluster CC2 energy : -198.6130359936125558 CC2 energy converged to within 0.10D-07 is -198.613035993613 Final 2-norm of the CC vector function: 1.93491291D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.0059834266 Total MP2 energy: -198.6108692415 Total CC2 energy: -198.6130359936 +--------------------------------------------+ ! 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 0.7382087890 20.0876829839 2 0.8100964046 22.0438445135 3 1.0727488056 29.1909799107 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.874827204641150 @@ 1 2 -197.802939588983264 @@ 1 3 -197.540287187985768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3693 % Double Excitation Contribution : 2.6307 % ||T1||/||T2|| : 6.0838 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 | | -0.695426 | | 7 7 | 1 1 | 183 | | 0.695426 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.051065 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.051065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.032439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4793 % Double Excitation Contribution : 3.5207 % ||T1||/||T2|| : 5.2349 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 | | 0.683543 | | 7 7 | 1 1 | 183 | | 0.683543 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.053758 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.089011 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4842 % Double Excitation Contribution : 3.5158 % ||T1||/||T2|| : 5.2386 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 | | 0.956102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.043993 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.059001 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.059001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037501 -------------------------- 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 0.7026336935 19.1196353919 2 0.7234475374 19.6860088951 3 1.0141501424 27.5964291709 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.910402300142124 @@ 1 2 -197.889588456243672 @@ 1 3 -197.598885851233121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1314 % Double Excitation Contribution (+/-): 0.4128 % / 0.4558 % ||T1||/||T2|| : 10.6832 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 | | 0.692552 | | 7 7 | 1 1 | 183 | | 0.692552 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.036466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0125 % Double Excitation Contribution (+/-): 0.2917 % / 0.6958 % ||T1||/||T2|| : 10.0133 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 | | 0.699376 | | 7 7 | 1 1 | 183 | | -0.699376 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.041878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8725 % Double Excitation Contribution (+/-): 0.3856 % / 0.7420 % ||T1||/||T2|| : 9.3642 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 | | 0.956899 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.028331 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.028331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021237 ******************************************************************************* -------------------------- 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 0.4704723753 12.8022045653 2 1.0029925723 27.2928162433 3 1.0979557750 29.8768964387 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.142563618282480 @@ 2 2 -197.610043421361667 @@ 2 3 -197.515080218626650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3170 % Double Excitation Contribution : 3.6830 % ||T1||/||T2|| : 5.1139 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 | | 0.976914 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.042030 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.083152 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.070382 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.039823 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.041593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196282 Printed all double excitations greater than 0.038382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1717 % Double Excitation Contribution : 2.8283 % ||T1||/||T2|| : 5.8615 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 | | 0.886819 | | 5 6 | 3 1 | 113 | | -0.386742 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.047405 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.062402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4015 % Double Excitation Contribution : 3.5985 % ||T1||/||T2|| : 5.1758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.960020 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | -0.059367 | | 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | -0.055651 | | 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | -0.055828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196369 Printed all double excitations greater than 0.037939 ******************************************************************************* -------------------------- 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 0.4564238322 12.4199242599 2 0.9634627558 26.2171552194 3 1.0820364820 29.4437104421 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.156612161438801 @@ 2 2 -197.649573237837558 @@ 2 3 -197.530999511566733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7508 % Double Excitation Contribution (+/-): 0.4055 % / 0.8437 % ||T1||/||T2|| : 8.8912 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 | | 0.985035 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.037628 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.030887 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.034884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1907 % Double Excitation Contribution (+/-): 0.2538 % / 0.5555 % ||T1||/||T2|| : 11.0705 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 | | 0.825718 | | 5 6 | 3 1 | 113 | | -0.487980 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.020360 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.020904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8341 % Double Excitation Contribution (+/-): 0.3775 % / 0.7884 % ||T1||/||T2|| : 9.2072 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 | | 0.333507 | | 2 1 | 1 3 | 31 | | 0.852950 | | 5 6 | 3 1 | 113 | | 0.343408 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | 0.025657 | | 6 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | 0.024296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021595 ******************************************************************************* -------------------------- 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 0.4704723753 12.8022045653 2 1.0029925723 27.2928162433 3 1.0979557750 29.8768964387 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.142563618282480 @@ 3 2 -197.610043421361667 @@ 3 3 -197.515080218626281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3170 % Double Excitation Contribution : 3.6830 % ||T1||/||T2|| : 5.1139 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 | | 0.976914 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.042030 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.070382 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.083152 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.039823 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.041593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196282 Printed all double excitations greater than 0.038382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1717 % Double Excitation Contribution : 2.8283 % ||T1||/||T2|| : 5.8615 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 | | 0.886819 | | 5 7 | 3 1 | 121 | | -0.386742 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.047405 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.062402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4015 % Double Excitation Contribution : 3.5985 % ||T1||/||T2|| : 5.1758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.960020 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | -0.055651 | | 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | -0.059367 | | 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | -0.055828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196369 Printed all double excitations greater than 0.037939 ******************************************************************************* -------------------------- 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 0.4564238322 12.4199242599 2 0.9634627558 26.2171552194 3 1.0820364820 29.4437104422 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.156612161438801 @@ 3 2 -197.649573237837558 @@ 3 3 -197.530999511566478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7508 % Double Excitation Contribution (+/-): 0.4055 % / 0.8437 % ||T1||/||T2|| : 8.8912 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 | | 0.985035 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.034884 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.037628 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.030887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1907 % Double Excitation Contribution (+/-): 0.2538 % / 0.5555 % ||T1||/||T2|| : 11.0705 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 | | 0.825718 | | 5 7 | 3 1 | 121 | | -0.487980 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.020360 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.020904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8341 % Double Excitation Contribution (+/-): 0.3775 % / 0.7884 % ||T1||/||T2|| : 9.2072 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 | | 0.333507 | | 3 1 | 1 3 | 31 | | 0.852950 | | 5 7 | 3 1 | 121 | | 0.343408 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | 0.024296 | | 7 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | 0.025657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021595 ******************************************************************************* -------------------------- 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. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7374777227 20.0677896585 2 0.7382084696 20.0876742922 3 1.1863634016 32.2825903348 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.875558270919726 @@ 4 2 -197.874827524053558 @@ 4 3 -197.426672591967645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9904 % Double Excitation Contribution : 3.0096 % ||T1||/||T2|| : 5.6769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.693623 | | 7 6 | 1 1 | 71 | | -0.693594 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.046421 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.046421 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.046423 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.046423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7738 % Double Excitation Contribution : 3.2262 % ||T1||/||T2|| : 5.4769 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 | | 0.693294 | | 7 6 | 1 1 | 71 | | 0.693298 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.052890 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.048926 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.048925 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.052890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196747 Printed all double excitations greater than 0.035923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9380 % Double Excitation Contribution : 5.0620 % ||T1||/||T2|| : 4.3307 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 | | 0.686786 | | 3 2 | 1 1 | 25 | | 0.686699 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 23 2 2 | 11 50 | 26227 | -0.045191 | | 2 1 3 1 | 12 25 1 3 | 51 79 | 29167 | -0.045199 | | 8 1 5 1 | 4 25 2 3 | 66 79 | 29182 | -0.049183 | | 6 1 7 1 | 11 22 1 2 | 96 49 | 26212 | -0.049174 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.046280 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.046281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194872 Printed all double excitations greater than 0.044998 ******************************************************************************* -------------------------- 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. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7234481523 19.6860256292 2 0.7377854409 20.0761630968 3 1.1786607760 32.0729912282 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.889587841276153 @@ 4 2 -197.875250552712515 @@ 4 3 -197.434375217640422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0125 % Double Excitation Contribution (+/-): 0.2917 % / 0.6957 % ||T1||/||T2|| : 10.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.699374 | | 7 6 | 1 1 | 71 | | 0.699379 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.021932 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.019943 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.019942 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.021931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9237 % Double Excitation Contribution (+/-): 0.3043 % / 0.7720 % ||T1||/||T2|| : 9.5872 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 | | -0.700574 | | 7 6 | 1 1 | 71 | | 0.700574 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.025459 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.021448 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.021448 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.025458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3238 % Double Excitation Contribution (+/-): 0.4921 % / 1.1841 % ||T1||/||T2|| : 7.6589 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 | | 0.697126 | | 3 2 | 1 1 | 25 | | 0.697038 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 3 1 1 2 | 113 16 | (-) 2303 | 0.006011 | | 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | 0.009847 | | 8 2 6 1 | 3 1 1 3 | 113 31 | (+) 4493 | -0.013075 | | 8 2 6 1 | 5 1 1 3 | 115 31 | (+) 4495 | 0.010699 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 8076 | -0.006329 | | 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | 0.009850 | | 3 5 1 6 | 1 11 2 1 | 16 121 | (-) 17536 | -0.006013 | | 3 5 1 6 | 1 11 3 1 | 31 121 | (+) 17551 | -0.013077 | | 3 5 1 6 | 1 13 3 1 | 31 123 | (+) 17843 | 0.010701 | | 4 1 1 1 | 2 22 2 2 | 10 49 | (-) 26126 | 0.013683 | | 4 1 1 1 | 4 22 2 2 | 12 49 | (-) 26128 | 0.007403 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.020489 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (-) 26227 | 0.022926 | | 4 1 1 1 | 4 23 2 2 | 12 50 | (+) 26228 | 0.009605 | | 4 1 1 1 | 4 23 2 2 | 12 50 | (-) 26228 | -0.009339 | | 4 1 1 1 | 6 24 2 3 | 14 78 | (+) 29030 | 0.005539 | | 4 1 1 1 | 7 25 3 3 | 23 79 | (+) 29139 | -0.007104 | | 4 1 1 1 | 7 25 3 3 | 23 79 | (-) 29139 | 0.009615 | | 3 1 2 1 | 1 22 1 2 | 25 49 | (-) 26141 | 0.013080 | | 3 1 2 1 | 3 22 1 2 | 27 49 | (+) 26143 | -0.008801 | | 3 1 2 1 | 3 22 1 2 | 27 49 | (-) 26143 | 0.007747 | | 3 1 2 1 | 14 24 1 3 | 38 78 | (+) 29054 | -0.008682 | | 3 1 2 1 | 14 24 1 3 | 38 78 | (-) 29054 | 0.011975 | | 3 1 2 1 | 15 24 1 3 | 39 78 | (+) 29055 | -0.006489 | | 3 1 2 1 | 15 24 1 3 | 39 78 | (-) 29055 | 0.006976 | | 3 1 2 1 | 1 25 1 3 | 25 79 | (-) 29141 | 0.007179 | | 2 1 3 1 | 3 24 1 3 | 42 78 | (+) 29058 | -0.006576 | | 2 1 3 1 | 3 24 1 3 | 42 78 | (-) 29058 | 0.007361 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.020492 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (-) 29167 | 0.022928 | | 2 1 3 1 | 13 25 1 3 | 52 79 | (+) 29168 | 0.009606 | | 2 1 3 1 | 13 25 1 3 | 52 79 | (-) 29168 | -0.009341 | | 8 1 5 1 | 5 21 1 2 | 59 48 | (+) 26075 | 0.005538 | | 8 1 5 1 | 6 22 2 2 | 68 49 | (+) 26184 | -0.007103 | | 8 1 5 1 | 6 22 2 2 | 68 49 | (-) 26184 | 0.009613 | | 8 1 5 1 | 8 22 2 2 | 70 49 | (-) 26186 | 0.007177 | | 8 1 5 1 | 3 24 2 3 | 65 78 | (-) 29081 | 0.013082 | | 8 1 5 1 | 5 24 2 3 | 67 78 | (-) 29083 | 0.007749 | | 8 1 5 1 | 4 25 2 3 | 66 79 | (+) 29182 | -0.008820 | | 8 1 5 1 | 4 25 2 3 | 66 79 | (-) 29182 | 0.024947 | | 8 1 5 1 | 5 25 2 3 | 67 79 | (-) 29183 | -0.010445 | | 7 1 6 1 | 13 21 1 2 | 83 48 | (+) 26099 | -0.008681 | | 7 1 6 1 | 13 21 1 2 | 83 48 | (-) 26099 | 0.011973 | | 7 1 6 1 | 14 21 1 2 | 84 48 | (+) 26100 | -0.006488 | | 7 1 6 1 | 14 21 1 2 | 84 48 | (-) 26100 | 0.006975 | | 7 1 6 1 | 10 24 1 3 | 80 78 | (-) 29096 | 0.013686 | | 7 1 6 1 | 12 24 1 3 | 82 78 | (-) 29098 | 0.007404 | | 6 1 7 1 | 2 21 1 2 | 87 48 | (+) 26103 | -0.006575 | | 6 1 7 1 | 2 21 1 2 | 87 48 | (-) 26103 | 0.007359 | | 6 1 7 1 | 11 22 1 2 | 96 49 | (+) 26212 | -0.008820 | | 6 1 7 1 | 11 22 1 2 | 96 49 | (-) 26212 | 0.024945 | | 6 1 7 1 | 12 22 1 2 | 97 49 | (-) 26213 | -0.010443 | | 8 2 5 2 | 5 1 1 1 | 59 82 | (+) 29475 | 0.008803 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.012007 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.012012 | | 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | 0.009333 | | 8 1 1 5 | 3 26 3 1 | 19 140 | (-) 76251 | -0.011861 | | 8 1 1 5 | 5 26 3 1 | 21 140 | (-) 76253 | 0.011436 | | 8 1 1 5 | 2 27 1 1 | 2 141 | (+) 76334 | -0.011331 | | 8 1 1 5 | 2 27 1 1 | 2 141 | (-) 76334 | 0.014191 | | 8 1 1 5 | 6 27 1 1 | 6 141 | (-) 76338 | 0.005886 | | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.019135 | | 7 1 2 5 | 6 27 1 1 | 30 141 | (-) 76362 | -0.012934 | | 7 1 2 5 | 7 27 1 1 | 31 141 | (-) 76363 | 0.011948 | | 7 1 2 5 | 9 27 1 1 | 33 141 | (-) 76365 | -0.006292 | | 6 1 3 5 | 6 26 1 1 | 45 140 | (-) 76277 | 0.015142 | | 6 1 3 5 | 7 26 1 1 | 46 140 | (-) 76278 | -0.006821 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.014837 | | 6 1 3 5 | 6 27 1 1 | 45 141 | (+) 76377 | 0.010491 | | 6 1 3 5 | 6 27 1 1 | 45 141 | (-) 76377 | -0.011296 | | 6 1 3 5 | 7 27 1 1 | 46 141 | (+) 76378 | -0.008966 | | 6 1 3 5 | 7 27 1 1 | 46 141 | (-) 76378 | 0.010194 | | 6 1 3 5 | 9 27 1 1 | 48 141 | (-) 76380 | -0.005257 | | 4 1 5 5 | 6 26 1 1 | 60 140 | (-) 76292 | 0.012124 | | 4 1 5 5 | 7 26 1 1 | 61 140 | (-) 76293 | -0.005502 | | 2 1 7 5 | 6 25 1 1 | 91 139 | (-) 76223 | 0.010652 | | 2 1 7 5 | 8 25 1 1 | 93 139 | (-) 76225 | -0.005439 | | 8 2 1 6 | 7 2 2 1 | 15 170 | (-) 79247 | 0.012126 | | 8 2 1 6 | 8 2 2 1 | 16 170 | (-) 79248 | -0.005503 | | 8 2 1 6 | 1 3 1 1 | 1 171 | (-) 79333 | 0.010196 | | 8 2 1 6 | 3 3 1 1 | 3 171 | (-) 79335 | -0.005258 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.019132 | | 8 2 1 6 | 7 3 2 1 | 15 171 | (-) 79347 | -0.012937 | | 8 2 1 6 | 8 3 2 1 | 16 171 | (-) 79348 | 0.011950 | | 8 2 1 6 | 2 3 3 1 | 18 171 | (-) 79350 | -0.006294 | | 7 2 2 6 | 6 2 1 1 | 30 170 | (-) 79262 | 0.015144 | | 7 2 2 6 | 7 2 1 1 | 31 170 | (-) 79263 | -0.006822 | | 4 2 5 6 | 7 1 1 1 | 61 169 | (-) 79193 | 0.010654 | | 4 2 5 6 | 1 1 2 1 | 63 169 | (-) 79195 | -0.005441 | | 3 2 6 6 | 2 2 1 1 | 72 170 | (+) 79304 | -0.011332 | | 3 2 6 6 | 2 2 1 1 | 72 170 | (-) 79304 | 0.014192 | | 3 2 6 6 | 6 2 1 1 | 76 170 | (-) 79308 | 0.005888 | | 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | 0.009334 | | 2 2 7 6 | 4 1 1 1 | 89 169 | (-) 79221 | -0.011864 | | 2 2 7 6 | 6 1 1 1 | 91 169 | (-) 79223 | 0.011438 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.014831 | | 2 2 7 6 | 15 2 1 1 | 100 170 | (-) 79332 | -0.011299 | | 2 2 7 6 | 12 4 1 1 | 97 172 | (+) 79529 | -0.010493 | | 2 2 7 6 | 10 6 1 1 | 95 174 | (+) 79727 | 0.008968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.005179 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5246453649 14.2763265995 2 0.5465634936 14.8727492186 3 1.0264826189 27.9320129269 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.088390628665621 @@ 5 2 -198.066472500046729 @@ 5 3 -197.586553374744511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8745 % Double Excitation Contribution : 3.1255 % ||T1||/||T2|| : 5.5673 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 | | 0.694316 | | 3 7 | 1 1 | 184 | | -0.694316 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.039409 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.043133 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.052916 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.043133 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.039409 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.052916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5579 % Double Excitation Contribution : 3.4421 % ||T1||/||T2|| : 5.2965 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 | | 0.693410 | | 3 7 | 1 1 | 184 | | 0.693410 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.042817 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.043846 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.053809 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.043846 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.042817 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.053809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196528 Printed all double excitations greater than 0.037106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0175 % Double Excitation Contribution : 3.9825 % ||T1||/||T2|| : 4.9102 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 | | 0.965057 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.041391 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.067747 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.067747 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.056577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195977 Printed all double excitations greater than 0.039913 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4966136880 13.5135458672 2 0.5152407099 14.0204129169 3 1.0055750351 27.3630886317 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.116422305645926 @@ 5 2 -198.097795283742357 @@ 5 3 -197.607460958523887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0388 % Double Excitation Contribution (+/-): 0.3386 % / 0.6226 % ||T1||/||T2|| : 10.1509 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 | | 0.698329 | | 3 7 | 1 1 | 184 | | 0.698329 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.022550 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.022550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9546 % Double Excitation Contribution (+/-): 0.3233 % / 0.7221 % ||T1||/||T2|| : 9.7290 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 | | -0.700913 | | 3 7 | 1 1 | 184 | | 0.700913 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.021091 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.023062 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.021091 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.023062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6753 % Double Excitation Contribution (+/-): 0.4748 % / 0.8499 % ||T1||/||T2|| : 8.6307 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 | | 0.963093 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.028741 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.033049 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.028741 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.033049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023019 ******************************************************************************* -------------------------- 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 0.4692842547 12.7698741579 2 0.6252490987 17.0138934520 3 1.1352128014 30.8907116998 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.143751738930035 @@ 6 2 -197.987786894900154 @@ 6 3 -197.477823192183081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8740 % Double Excitation Contribution : 3.1260 % ||T1||/||T2|| : 5.5668 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 | | 0.965585 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.037501 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.055369 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.037981 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.067536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5500 % Double Excitation Contribution : 3.4500 % ||T1||/||T2|| : 5.2901 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 | | 0.963060 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.074430 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.038207 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.063328 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.039293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196520 Printed all double excitations greater than 0.037149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3243 % Double Excitation Contribution : 5.6757 % ||T1||/||T2|| : 4.0766 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 | | 0.958321 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 15 18 1 1 | 99 63 | 12375 | -0.047834 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.063682 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.050648 | | 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.081835 | | 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.072434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194241 Printed all double excitations greater than 0.047647 ******************************************************************************* -------------------------- 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 0.4546747793 12.3723301101 2 0.6224910283 16.9388425387 3 1.1279137270 30.6920937797 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.158361214311867 @@ 6 2 -197.990544965298398 @@ 6 3 -197.485122266661875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9734 % Double Excitation Contribution (+/-): 0.3278 % / 0.6988 % ||T1||/||T2|| : 9.8187 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 | | 0.978804 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.023843 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.027719 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.030289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8227 % Double Excitation Contribution (+/-): 0.3711 % / 0.8062 % ||T1||/||T2|| : 9.1618 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 | | 0.978353 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.035275 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.028613 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.031999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9675 % Double Excitation Contribution (+/-): 0.6473 % / 1.3853 % ||T1||/||T2|| : 6.9426 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 | | 0.974879 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.030969 | | 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.040867 | | 4 1 7 1 | 4 8 1 3 | 142 62 | (+) 37956 | -0.032622 | | 4 1 7 1 | 4 8 1 3 | 142 62 | (-) 37956 | 0.036417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.028513 ******************************************************************************* -------------------------- 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 0.4692842547 12.7698741579 2 0.6252490987 17.0138934520 3 1.1352128014 30.8907116998 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.143751738930035 @@ 7 2 -197.987786894900154 @@ 7 3 -197.477823192183052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8740 % Double Excitation Contribution : 3.1260 % ||T1||/||T2|| : 5.5668 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 | | 0.965585 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.037981 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.055369 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.037501 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.067536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5500 % Double Excitation Contribution : 3.4500 % ||T1||/||T2|| : 5.2901 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 | | 0.963060 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.038207 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.063328 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.074430 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.039293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196520 Printed all double excitations greater than 0.037149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3243 % Double Excitation Contribution : 5.6757 % ||T1||/||T2|| : 4.0766 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 | | 0.958321 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 5 21 1 1 | 119 74 | 14573 | -0.047834 | | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.050648 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.063682 | | 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.072434 | | 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.081835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194241 Printed all double excitations greater than 0.047647 ******************************************************************************* -------------------------- 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 0.4546747793 12.3723301101 2 0.6224910283 16.9388425387 3 1.1279137270 30.6920937797 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.158361214311867 @@ 7 2 -197.990544965298398 @@ 7 3 -197.485122266661818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9734 % Double Excitation Contribution (+/-): 0.3278 % / 0.6988 % ||T1||/||T2|| : 9.8187 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 | | 0.978804 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.023843 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.027719 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.030289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8227 % Double Excitation Contribution (+/-): 0.3711 % / 0.8062 % ||T1||/||T2|| : 9.1618 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 | | 0.978353 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.028613 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.031999 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.035275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9675 % Double Excitation Contribution (+/-): 0.6473 % / 1.3853 % ||T1||/||T2|| : 6.9426 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 | | 0.974879 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.030969 | | 3 1 5 1 | 1 19 2 3 | 97 73 | (+) 54117 | -0.032622 | | 3 1 5 1 | 1 19 2 3 | 97 73 | (-) 54117 | 0.036417 | | 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.040867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.028513 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5246450190 14.2763171846 2 0.5288854688 14.3917056955 3 1.4010141807 38.1235351557 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.088390974656932 @@ 8 2 -198.084150524780256 @@ 8 3 -197.212021812874610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8745 % Double Excitation Contribution : 3.1255 % ||T1||/||T2|| : 5.5673 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 | | 0.694330 | | 3 6 | 1 1 | 71 | | 0.694302 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.048061 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.044268 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.044269 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.048062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9556 % Double Excitation Contribution : 3.0444 % ||T1||/||T2|| : 5.6434 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 | | -0.694481 | | 3 6 | 1 1 | 71 | | 0.694520 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.048048 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.042473 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.042470 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.048045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8582 % Double Excitation Contribution : 5.1418 % ||T1||/||T2|| : 4.2951 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 | | -0.686471 | | 7 2 | 1 1 | 25 | | -0.686523 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 3 23 2 2 | 11 50 | 67343 | 0.049608 | | 6 1 3 1 | 12 25 1 3 | 51 79 | 70283 | 0.049603 | | 4 1 5 1 | 4 25 2 3 | 66 79 | 70298 | 0.053762 | | 2 1 7 1 | 11 22 1 2 | 96 49 | 67328 | 0.053767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194790 Printed all double excitations greater than 0.045351 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5152402035 14.0203991387 2 0.5301718353 14.4267095090 3 1.3934643672 37.9180942785 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.097795790082500 @@ 8 2 -198.082864158263021 @@ 8 3 -197.219571626423232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9546 % Double Excitation Contribution (+/-): 0.3233 % / 0.7221 % ||T1||/||T2|| : 9.7290 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 | | 0.700913 | | 3 6 | 1 1 | 71 | | 0.700913 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.023033 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.021122 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.021122 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.023033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8912 % Double Excitation Contribution (+/-): 0.3417 % / 0.7671 % ||T1||/||T2|| : 9.4437 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 | | -0.701442 | | 3 6 | 1 1 | 71 | | 0.701442 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.023394 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.022363 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.022363 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.023394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2943 % Double Excitation Contribution (+/-): 0.4933 % / 1.2124 % ||T1||/||T2|| : 7.5912 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 | | -0.697794 | | 7 2 | 1 1 | 25 | | -0.697794 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 8 1 2 | 101 16 | (-) 3071 | 0.010600 | | 7 4 3 1 | 4 1 1 3 | 103 17 | (-) 3271 | -0.005399 | | 1 4 5 1 | 2 8 1 2 | 116 16 | (-) 3086 | 0.010600 | | 1 4 5 1 | 4 1 1 3 | 118 17 | (-) 3286 | -0.005399 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.009791 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.009349 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.009791 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.009349 | | 1 3 5 2 | 15 6 1 1 | 129 30 | (+) 5871 | -0.012990 | | 1 3 5 2 | 15 6 1 1 | 129 30 | (-) 5871 | -0.011719 | | 1 3 5 2 | 3 6 2 1 | 144 30 | (+) 5886 | -0.012990 | | 1 3 5 2 | 3 6 2 1 | 144 30 | (-) 5886 | -0.011719 | | 1 3 5 2 | 17 7 1 1 | 131 31 | (+) 6071 | 0.010697 | | 1 3 5 2 | 17 7 1 1 | 131 31 | (-) 6071 | 0.011410 | | 1 3 5 2 | 5 7 2 1 | 146 31 | (+) 6086 | 0.010697 | | 1 3 5 2 | 5 7 2 1 | 146 31 | (-) 6086 | 0.011410 | | 5 2 1 3 | 1 5 3 1 | 57 44 | (-) 8571 | -0.006915 | | 5 2 1 3 | 16 5 3 1 | 72 44 | (-) 8586 | -0.005584 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | -0.014401 | | 5 2 1 3 | 27 12 1 1 | 27 51 | (+) 9927 | -0.007771 | | 5 2 1 3 | 15 12 3 1 | 71 51 | (-) 9971 | 0.010343 | | 6 2 2 3 | 2 12 1 1 | 86 51 | (-) 9986 | 0.013405 | | 1 2 5 3 | 14 4 2 1 | 155 43 | (+) 8471 | -0.009281 | | 1 2 5 3 | 14 4 2 1 | 155 43 | (-) 8471 | 0.013405 | | 2 2 6 3 | 2 4 1 1 | 170 43 | (-) 8486 | 0.010343 | | 2 2 6 3 | 3 12 1 1 | 171 51 | (-) 10071 | -0.005584 | | 3 2 7 3 | 3 12 1 1 | 186 51 | (-) 10086 | -0.006915 | | 7 7 3 6 | 14 2 1 1 | 113 72 | (+) 14171 | 0.011346 | | 7 7 3 6 | 14 2 1 1 | 113 72 | (-) 14171 | 0.014270 | | 1 7 5 6 | 14 2 1 1 | 128 72 | (+) 14186 | 0.011346 | | 1 7 5 6 | 14 2 1 1 | 128 72 | (-) 14186 | 0.014270 | | 1 7 5 6 | 3 4 1 1 | 117 74 | (-) 14571 | 0.005918 | | 1 7 5 6 | 18 4 1 1 | 132 74 | (-) 14586 | 0.005918 | | 5 6 1 7 | 13 1 2 1 | 41 86 | (-) 16871 | 0.021967 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.017534 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (-) 16886 | 0.017597 | | 5 6 1 7 | 15 2 2 1 | 43 87 | (-) 17071 | 0.011962 | | 5 6 1 7 | 2 2 3 1 | 58 87 | (+) 17086 | 0.008923 | | 5 6 1 7 | 2 2 3 1 | 58 87 | (-) 17086 | 0.010177 | | 5 6 1 7 | 17 3 2 1 | 45 88 | (-) 17271 | -0.006253 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.005239 | | 5 6 1 7 | 1 9 3 1 | 57 94 | (-) 18471 | -0.011153 | | 5 6 1 7 | 16 9 3 1 | 72 94 | (-) 18486 | -0.012857 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.005239 | | 1 6 5 7 | 27 1 1 1 | 141 86 | (-) 16971 | -0.012857 | | 1 6 5 7 | 15 1 2 1 | 156 86 | (+) 16986 | -0.010760 | | 1 6 5 7 | 15 1 2 1 | 156 86 | (-) 16986 | -0.011153 | | 1 6 5 7 | 14 8 2 1 | 155 93 | (-) 18371 | 0.017597 | | 1 6 5 7 | 16 9 2 1 | 157 94 | (-) 18571 | 0.010177 | | 2 6 6 7 | 2 8 1 1 | 170 93 | (-) 18386 | 0.021967 | | 2 6 6 7 | 4 9 1 1 | 172 94 | (-) 18586 | 0.011962 | | 2 6 6 7 | 6 10 1 1 | 174 95 | (-) 18786 | -0.006253 | | 1 3 6 1 | 10 1 1 2 | 121 16 | (-) 22111 | -0.006096 | | 2 4 5 2 | 15 1 1 1 | 96 46 | (+) 26466 | -0.007721 | | 4 2 6 1 | 2 1 1 2 | 113 16 | (-) 43419 | -0.006096 | | 3 1 5 2 | 15 9 1 1 | 96 54 | (+) 48950 | -0.007721 | | 8 1 1 1 | 2 22 2 2 | 10 49 | (-) 67242 | -0.014976 | | 8 1 1 1 | 3 22 2 2 | 11 49 | (-) 67243 | -0.005402 | | 8 1 1 1 | 4 22 2 2 | 12 49 | (-) 67244 | -0.006900 | | 8 1 1 1 | 3 23 2 2 | 11 50 | (-) 67343 | -0.021996 | | 8 1 1 1 | 4 23 2 2 | 12 50 | (+) 67344 | -0.011605 | | 8 1 1 1 | 4 23 2 2 | 12 50 | (-) 67344 | 0.009556 | | 8 1 1 1 | 7 25 3 3 | 23 79 | (-) 70255 | -0.010318 | | 7 1 2 1 | 1 22 1 2 | 25 49 | (-) 67257 | -0.013755 | | 7 1 2 1 | 3 22 1 2 | 27 49 | (-) 67259 | -0.006727 | | 7 1 2 1 | 14 24 1 3 | 38 78 | (+) 70170 | 0.009963 | | 7 1 2 1 | 14 24 1 3 | 38 78 | (-) 70170 | -0.011428 | | 7 1 2 1 | 15 24 1 3 | 39 78 | (+) 70171 | 0.006615 | | 7 1 2 1 | 15 24 1 3 | 39 78 | (-) 70171 | -0.008614 | | 7 1 2 1 | 1 25 1 3 | 25 79 | (-) 70257 | -0.008242 | | 6 1 3 1 | 3 24 1 3 | 42 78 | (+) 70174 | 0.007030 | | 6 1 3 1 | 3 24 1 3 | 42 78 | (-) 70174 | -0.007571 | | 6 1 3 1 | 12 25 1 3 | 51 79 | (-) 70283 | -0.021996 | | 6 1 3 1 | 13 25 1 3 | 52 79 | (+) 70284 | -0.011605 | | 6 1 3 1 | 13 25 1 3 | 52 79 | (-) 70284 | 0.009556 | | 4 1 5 1 | 6 22 2 2 | 68 49 | (-) 67300 | -0.010318 | | 4 1 5 1 | 8 22 2 2 | 70 49 | (-) 67302 | -0.008242 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | 0.014401 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (-) 70197 | -0.013755 | | 4 1 5 1 | 5 24 2 3 | 67 78 | (+) 70199 | 0.007771 | | 4 1 5 1 | 5 24 2 3 | 67 78 | (-) 70199 | -0.006727 | | 4 1 5 1 | 4 25 2 3 | 66 79 | (+) 70298 | 0.009281 | | 4 1 5 1 | 4 25 2 3 | 66 79 | (-) 70298 | -0.024106 | | 4 1 5 1 | 5 25 2 3 | 67 79 | (-) 70299 | 0.010737 | | 3 1 6 1 | 13 21 1 2 | 83 48 | (+) 67215 | 0.009963 | | 3 1 6 1 | 13 21 1 2 | 83 48 | (-) 67215 | -0.011428 | | 3 1 6 1 | 14 21 1 2 | 84 48 | (+) 67216 | 0.006615 | | 3 1 6 1 | 14 21 1 2 | 84 48 | (-) 67216 | -0.008614 | | 3 1 6 1 | 10 24 1 3 | 80 78 | (-) 70212 | -0.014976 | | 3 1 6 1 | 11 24 1 3 | 81 78 | (-) 70213 | -0.005402 | | 3 1 6 1 | 12 24 1 3 | 82 78 | (-) 70214 | -0.006900 | | 2 1 7 1 | 2 21 1 2 | 87 48 | (+) 67219 | 0.007030 | | 2 1 7 1 | 2 21 1 2 | 87 48 | (-) 67219 | -0.007571 | | 2 1 7 1 | 11 22 1 2 | 96 49 | (-) 67328 | -0.024106 | | 2 1 7 1 | 12 22 1 2 | 97 49 | (-) 67329 | 0.010737 | | 4 5 5 5 | 8 3 2 2 | 70 142 | (+) 76602 | 0.010760 | | 4 5 5 5 | 5 5 2 2 | 67 144 | (+) 76799 | -0.008923 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.017534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 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 : -198.6130359936125558 Iter. 1: Coupled cluster CCSD energy : -198.6103085006745914 Iter. 2: Coupled cluster CCSD energy : -198.6146816846989793 Iter. 3: Coupled cluster CCSD energy : -198.6152013635918081 Iter. 4: Coupled cluster CCSD energy : -198.6151613572704946 Iter. 5: Coupled cluster CCSD energy : -198.6151754957934372 Iter. 6: Coupled cluster CCSD energy : -198.6151753869935703 Iter. 7: Coupled cluster CCSD energy : -198.6151750721986957 Iter. 8: Coupled cluster CCSD energy : -198.6151750213427363 Iter. 9: Coupled cluster CCSD energy : -198.6151750035411112 Iter. 10: Coupled cluster CCSD energy : -198.6151750016275059 CCSD energy converged to within 0.10D-07 is -198.615175001628 Final 2-norm of the CC vector function: 1.67826750D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.0059834266 Total RSTAR energy: -198.6130359936 Total CCSD energy: -198.6151750016 +--------------------------------------------+ ! 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 0.7426456353 20.2084157129 2 0.8243033701 22.4304357097 3 1.0805239461 29.4025522441 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.872529366366166 @@ 1 2 -197.790871631516467 @@ 1 3 -197.534651055574955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3702 % Double Excitation Contribution : 2.6298 % ||T1||/||T2|| : 6.0848 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 | | -0.694927 | | 7 7 | 1 1 | 183 | | 0.694927 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.050759 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.050759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197353 Printed all double excitations greater than 0.032434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9283 % Double Excitation Contribution : 3.0717 % ||T1||/||T2|| : 5.6174 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 | | 0.682531 | | 7 7 | 1 1 | 183 | | 0.682531 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.049537 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.074355 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.049537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3703 % Double Excitation Contribution : 3.6297 % ||T1||/||T2|| : 5.1527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.947987 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.043485 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.050894 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.050894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.038104 -------------------------- 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 0.7058585211 19.2073874160 2 0.7277191994 19.8022467312 3 1.0182567663 27.7081760920 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.909316480510000 @@ 1 2 -197.887455802251850 @@ 1 3 -197.596918235334925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2246 % Double Excitation Contribution (+/-): 0.3601 % / 0.4153 % ||T1||/||T2|| : 11.3119 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 | | 0.691724 | | 7 7 | 1 1 | 183 | | 0.691724 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.033217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1060 % Double Excitation Contribution (+/-): 0.2234 % / 0.6706 % ||T1||/||T2|| : 10.5288 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 | | 0.699060 | | 7 7 | 1 1 | 183 | | -0.699060 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.039784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9546 % Double Excitation Contribution (+/-): 0.3022 % / 0.7432 % ||T1||/||T2|| : 9.7292 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 | | 0.952872 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.025803 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.025803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020449 ******************************************************************************* -------------------------- 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 0.4811052835 13.0915407134 2 1.0061205328 27.3779323785 3 1.1030892264 30.0165847563 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.134069718176846 @@ 2 2 -197.609054468867384 @@ 2 3 -197.512085775271032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6949 % Double Excitation Contribution : 3.3051 % ||T1||/||T2|| : 5.4089 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 | | 0.978070 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.043438 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.076958 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.060148 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.037234 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.038004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.036360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0373 % Double Excitation Contribution : 2.9627 % ||T1||/||T2|| : 5.7230 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 | | 0.874337 | | 5 6 | 3 1 | 113 | | -0.404516 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.040403 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.059585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2093 % Double Excitation Contribution : 3.7907 % ||T1||/||T2|| : 5.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.952216 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | -0.052914 | | 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | -0.048309 | | 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | -0.056065 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.044190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196173 Printed all double excitations greater than 0.038940 ******************************************************************************* -------------------------- 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 0.4660820326 12.6827372634 2 0.9642767233 26.2393044020 3 1.0856077484 29.5408895423 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.149092968990601 @@ 2 2 -197.650898278343647 @@ 2 3 -197.529567253254868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9595 % Double Excitation Contribution (+/-): 0.2916 % / 0.7489 % ||T1||/||T2|| : 9.7523 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 | | 0.984898 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.034737 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.024849 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.030499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1942 % Double Excitation Contribution (+/-): 0.2061 % / 0.5997 % ||T1||/||T2|| : 11.0950 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 | | 0.811244 | | 5 6 | 3 1 | 113 | | -0.506092 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.017958 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.020523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8743 % Double Excitation Contribution (+/-): 0.2945 % / 0.8311 % ||T1||/||T2|| : 9.3720 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 | | 0.351654 | | 2 1 | 1 3 | 31 | | 0.836074 | | 5 6 | 3 1 | 113 | | 0.357316 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | 0.022551 | | 6 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | 0.021507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021220 ******************************************************************************* -------------------------- 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 0.4811052835 13.0915407134 2 1.0061205328 27.3779323785 3 1.1030892264 30.0165847563 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.134069718176875 @@ 3 2 -197.609054468867413 @@ 3 3 -197.512085775271174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6949 % Double Excitation Contribution : 3.3051 % ||T1||/||T2|| : 5.4089 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 | | 0.978070 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.043438 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.060148 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.076958 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.037234 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.038004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.036360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0373 % Double Excitation Contribution : 2.9627 % ||T1||/||T2|| : 5.7230 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 | | 0.874337 | | 5 7 | 3 1 | 121 | | -0.404516 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.040403 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.059585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2093 % Double Excitation Contribution : 3.7907 % ||T1||/||T2|| : 5.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.952216 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | -0.048309 | | 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | -0.052914 | | 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | -0.056065 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.044190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196173 Printed all double excitations greater than 0.038940 ******************************************************************************* -------------------------- 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 0.4660820326 12.6827372634 2 0.9642767233 26.2393044020 3 1.0856077484 29.5408895423 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.149092968990630 @@ 3 2 -197.650898278343675 @@ 3 3 -197.529567253254982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9595 % Double Excitation Contribution (+/-): 0.2916 % / 0.7489 % ||T1||/||T2|| : 9.7523 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 | | 0.984898 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.030499 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.034737 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.024849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1942 % Double Excitation Contribution (+/-): 0.2061 % / 0.5997 % ||T1||/||T2|| : 11.0950 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 | | 0.811244 | | 5 7 | 3 1 | 121 | | -0.506092 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.017958 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.020523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8743 % Double Excitation Contribution (+/-): 0.2945 % / 0.8311 % ||T1||/||T2|| : 9.3720 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 | | 0.351654 | | 3 1 | 1 3 | 31 | | 0.836074 | | 5 7 | 3 1 | 121 | | 0.357316 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | 0.021507 | | 7 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | 0.022551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021220 ******************************************************************************* -------------------------- 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 0.7422580127 20.1978679662 2 0.7426451891 20.2084035711 3 1.1917841116 32.4300953565 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.872916988939323 @@ 4 2 -197.872529812571145 @@ 4 3 -197.423390890013081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0620 % Double Excitation Contribution : 2.9380 % ||T1||/||T2|| : 5.7478 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 | | 0.693336 | | 7 6 | 1 1 | 71 | | -0.693334 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.045560 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.045560 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.045560 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.045560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7892 % Double Excitation Contribution : 3.2108 % ||T1||/||T2|| : 5.4905 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 | | 0.692851 | | 7 6 | 1 1 | 71 | | 0.692851 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.053531 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.047688 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.047688 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.053531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0942 % Double Excitation Contribution : 6.9058 % ||T1||/||T2|| : 3.6716 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 | | 0.679416 | | 3 2 | 1 1 | 25 | | 0.679420 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.081010 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.071756 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.081010 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.071755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.192971 Printed all double excitations greater than 0.052558 ******************************************************************************* -------------------------- 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 0.7277219907 19.8023226871 2 0.7422100325 20.1965623577 3 1.1856801885 32.2639991594 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.887453010921803 @@ 4 2 -197.872964969170056 @@ 4 3 -197.429494813127377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1060 % Double Excitation Contribution (+/-): 0.2234 % / 0.6706 % ||T1||/||T2|| : 10.5290 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 | | 0.699059 | | 7 6 | 1 1 | 71 | | 0.699060 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.021640 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.021640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0163 % Double Excitation Contribution (+/-): 0.2303 % / 0.7534 % ||T1||/||T2|| : 10.0329 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 | | -0.700344 | | 7 6 | 1 1 | 71 | | 0.700345 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.025652 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.025652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3058 % Double Excitation Contribution (+/-): 0.3564 % / 1.3378 % ||T1||/||T2|| : 7.6175 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 | | 0.696154 | | 3 2 | 1 1 | 25 | | 0.696149 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.035163 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.035163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026032 ******************************************************************************* -------------------------- 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 0.5300714673 14.4239783559 2 0.5546160533 15.0918705144 3 1.0378952034 28.2425651492 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.085103534309980 @@ 5 2 -198.060558948361177 @@ 5 3 -197.577279798234485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9521 % Double Excitation Contribution : 3.0479 % ||T1||/||T2|| : 5.6400 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 | | 0.694370 | | 3 7 | 1 1 | 184 | | -0.694370 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.042191 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.054475 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.042191 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.054475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7567 % Double Excitation Contribution : 3.2433 % ||T1||/||T2|| : 5.4620 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 | | 0.694004 | | 3 7 | 1 1 | 184 | | 0.694004 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.038990 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.041812 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.053541 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.041812 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.038990 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.053541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196730 Printed all double excitations greater than 0.036018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2404 % Double Excitation Contribution : 3.7596 % ||T1||/||T2|| : 5.0595 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 | | 0.962920 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.056683 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.056683 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.056430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196204 Printed all double excitations greater than 0.038779 ******************************************************************************* -------------------------- 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 0.5006637306 13.6237531325 2 0.5204264196 14.1615232566 3 1.0142478179 27.5990870569 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.114511271059968 @@ 5 2 -198.094748582032963 @@ 5 3 -197.600927183731699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1383 % Double Excitation Contribution (+/-): 0.2717 % / 0.5899 % ||T1||/||T2|| : 10.7264 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 | | 0.698207 | | 3 7 | 1 1 | 184 | | 0.698207 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.022017 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.022017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0638 % Double Excitation Contribution (+/-): 0.2424 % / 0.6938 % ||T1||/||T2|| : 10.2866 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 | | -0.701022 | | 3 7 | 1 1 | 184 | | 0.701022 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.020570 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.022220 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.020570 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.022220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8627 % Double Excitation Contribution (+/-): 0.3424 % / 0.7949 % ||T1||/||T2|| : 9.3236 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 | | 0.958588 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.023422 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.028418 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.023422 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.028418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021329 ******************************************************************************* -------------------------- 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 0.4743443431 12.9075661676 2 0.6324114242 17.2087902440 3 1.1484719842 31.2515124152 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.140830658537453 @@ 6 2 -197.982763577378250 @@ 6 3 -197.466703017471929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8965 % Double Excitation Contribution : 3.1035 % ||T1||/||T2|| : 5.5877 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 | | 0.964113 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.039309 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.050763 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.036520 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.068158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7444 % Double Excitation Contribution : 3.2556 % ||T1||/||T2|| : 5.4513 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 | | 0.962012 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.072008 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.036342 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.056286 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.036652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8287 % Double Excitation Contribution : 6.1713 % ||T1||/||T2|| : 3.8993 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 | | 0.950152 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.106590 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.065612 | | 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.072215 | | 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.059680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.193730 Printed all double excitations greater than 0.049684 ******************************************************************************* -------------------------- 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 0.4592817540 12.4976922691 2 0.6290115617 17.1162752769 3 1.1403129067 31.0294926226 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.155893247614159 @@ 6 2 -197.986163439966390 @@ 6 3 -197.474862094972423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0610 % Double Excitation Contribution (+/-): 0.2566 % / 0.6824 % ||T1||/||T2|| : 10.2714 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 | | 0.977950 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.020293 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.026218 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.030508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 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 : 17.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9662 % Double Excitation Contribution (+/-): 0.2764 % / 0.7574 % ||T1||/||T2|| : 9.7842 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 | | 0.977404 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.033701 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.023455 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.028852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9917 % Double Excitation Contribution (+/-): 0.4746 % / 1.5337 % ||T1||/||T2|| : 6.9852 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 | | 0.971504 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.052339 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.034948 | | 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.037407 | | 4 1 7 1 | 4 8 1 3 | 142 62 | (-) 37956 | 0.030627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028343 ******************************************************************************* -------------------------- 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 0.4743443431 12.9075661676 2 0.6324114242 17.2087902440 3 1.1484719842 31.2515124152 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.140830658537482 @@ 7 2 -197.982763577378307 @@ 7 3 -197.466703017471929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8965 % Double Excitation Contribution : 3.1035 % ||T1||/||T2|| : 5.5877 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 | | 0.964113 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.036520 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.050763 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.039309 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.068158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7444 % Double Excitation Contribution : 3.2556 % ||T1||/||T2|| : 5.4513 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 | | 0.962012 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.036342 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.056286 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.072008 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.036652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8287 % Double Excitation Contribution : 6.1713 % ||T1||/||T2|| : 3.8993 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 | | 0.950152 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.065612 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.106590 | | 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.059680 | | 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.072215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.193730 Printed all double excitations greater than 0.049684 ******************************************************************************* -------------------------- 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 0.4592817540 12.4976922691 2 0.6290115617 17.1162752769 3 1.1403129067 31.0294926226 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.155893247614188 @@ 7 2 -197.986163439966418 @@ 7 3 -197.474862094972423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0610 % Double Excitation Contribution (+/-): 0.2566 % / 0.6824 % ||T1||/||T2|| : 10.2714 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 | | 0.977950 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.020293 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.026218 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.030508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 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 : 17.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9662 % Double Excitation Contribution (+/-): 0.2764 % / 0.7574 % ||T1||/||T2|| : 9.7842 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 | | 0.977404 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.023455 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.028852 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.033701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9917 % Double Excitation Contribution (+/-): 0.4746 % / 1.5337 % ||T1||/||T2|| : 6.9852 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 | | 0.971504 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.034948 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.052339 | | 3 1 5 1 | 1 19 2 3 | 97 73 | (-) 54117 | 0.030627 | | 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.037407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028343 ******************************************************************************* -------------------------- 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 0.5300715442 14.4239804478 2 0.5345925689 14.5470037893 3 1.3711575159 37.3110939767 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.085103457433661 @@ 8 2 -198.080582432685077 @@ 8 3 -197.244017485758661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9522 % Double Excitation Contribution : 3.0478 % ||T1||/||T2|| : 5.6401 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 | | 0.694370 | | 3 6 | 1 1 | 71 | | 0.694370 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.047825 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.040953 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.040953 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.047825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0749 % Double Excitation Contribution : 2.9251 % ||T1||/||T2|| : 5.7608 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 | | -0.694695 | | 3 6 | 1 1 | 71 | | 0.694695 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.047586 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.039163 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.039163 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.047586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197053 Printed all double excitations greater than 0.034206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4195 % Double Excitation Contribution : 99.5805 % ||T1||/||T2|| : 0.0649 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 | | 0.043279 | | 7 2 | 1 1 | 25 | | 0.043336 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.607342 | | 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | -0.258381 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.607979 | | 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | -0.258483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.012954 Printed all double excitations greater than 0.199580 ******************************************************************************* -------------------------- 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 0.5204251598 14.1614889758 2 0.5358208973 14.5804283041 3 1.3500520578 36.7367852469 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.094749841830378 @@ 8 2 -198.079354104330037 @@ 8 3 -197.265122943875696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0638 % Double Excitation Contribution (+/-): 0.2424 % / 0.6938 % ||T1||/||T2|| : 10.2864 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 | | 0.701022 | | 3 6 | 1 1 | 71 | | 0.701022 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.022885 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.019903 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.019903 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.022885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0086 % Double Excitation Contribution (+/-): 0.2577 % / 0.7337 % ||T1||/||T2|| : 9.9933 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 | | -0.701617 | | 3 6 | 1 1 | 71 | | 0.701617 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.022951 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.020650 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.020650 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.022951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3591 % Double Excitation Contribution (+/-): 0.0957 % / 99.5453 % ||T1||/||T2|| : 0.0600 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 | | 0.041480 | | 7 2 | 1 1 | 25 | | 0.041480 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.664205 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.664205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.011984 Printed all double excitations greater than 0.199641 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -198.6151750016275059 Iter. 1: Coupled cluster CC3 energy : -198.6280027750950694 Iter. 2: Coupled cluster CC3 energy : -198.6277611404709091 Iter. 3: Coupled cluster CC3 energy : -198.6278792269382052 Iter. 4: Coupled cluster CC3 energy : -198.6279091866072406 Iter. 5: Coupled cluster CC3 energy : -198.6279046275556652 Iter. 6: Coupled cluster CC3 energy : -198.6279045374850227 Iter. 7: Coupled cluster CC3 energy : -198.6279046630815799 Iter. 8: Coupled cluster CC3 energy : -198.6279046554081731 CC3 energy converged to within 0.10D-07 is -198.627904655408 Final 2-norm of the CC vector function: 3.30179720D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.0059834266 Total RSTAR energy: -198.6151750016 Total CC3 energy: -198.6279046554 +--------------------------------------------+ ! 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= 1.080524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7442227993 20.2513325295 2 0.8247069448 22.4414175356 3 1.0712431617 29.1500092552 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.883681856109547 @@ 1 2 -197.803197710607776 @@ 1 3 -197.556661493713591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6537 % Double Excitation Contribution : 3.3463 % ||T1||/||T2|| : 5.3743 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 | | -0.692326 | | 7 7 | 1 1 | 183 | | 0.692326 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.062787 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.062787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6942 % Double Excitation Contribution : 4.3058 % ||T1||/||T2|| : 4.7143 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 | | 0.678203 | | 7 7 | 1 1 | 183 | | 0.678203 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.063662 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.100975 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.063662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195647 Printed all double excitations greater than 0.041501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7879 % Double Excitation Contribution : 22.2121 % ||T1||/||T2|| : 1.8714 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 | | 0.849257 | +-----------------------------------------------------------------------------+ | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.261578 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.261578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.176395 Printed all double excitations greater than 0.094259 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= 1.071243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744211 20.251010 2 0.824685 22.440822 3 1.071416 29.154707 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= 1.071416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744211 20.251022 2 0.824686 22.440842 3 1.071414 29.154662 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.556490501522603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6557 % Double Excitation Contribution : 3.3443 % ||T1||/||T2|| : 5.3760 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 | | -0.692334 | | 7 7 | 1 1 | 183 | | 0.692334 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.062755 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.062755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6987 % Double Excitation Contribution : 4.3013 % ||T1||/||T2|| : 4.7168 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 | | 0.678222 | | 7 7 | 1 1 | 183 | | 0.678222 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.063614 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.100887 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.063614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195651 Printed all double excitations greater than 0.041479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3238 % Double Excitation Contribution : 21.6762 % ||T1||/||T2|| : 1.9009 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 | | 0.852249 | +-----------------------------------------------------------------------------+ | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.257698 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.257698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.177001 Printed all double excitations greater than 0.093115 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= 0.824686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743889 20.242260 2 0.824115 22.425323 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= 0.824115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743888 20.242226 2 0.824113 22.425265 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.803791287865437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7095 % Double Excitation Contribution : 3.2905 % ||T1||/||T2|| : 5.4213 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 | | -0.692528 | | 7 7 | 1 1 | 183 | | 0.692528 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.061754 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.061754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8099 % Double Excitation Contribution : 4.1901 % ||T1||/||T2|| : 4.7818 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 | | 0.678721 | | 7 7 | 1 1 | 183 | | 0.678721 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.062342 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.098298 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.062342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040939 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.743888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743795 20.239691 Converged root to diff. 0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.884109659469743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7249 % Double Excitation Contribution : 3.2751 % ||T1||/||T2|| : 5.4345 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 | | -0.692584 | | 7 7 | 1 1 | 183 | | 0.692584 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.061476 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.061476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196698 Printed all double excitations greater than 0.036194 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.018257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7092665752 19.3001252858 2 0.7301756523 19.8690902159 3 1.0188229383 27.7235824159 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.918638080181069 @@ 1 2 -197.897729003095009 @@ 1 3 -197.609081717112844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0022 % Double Excitation Contribution (+/-): 0.5025 % / 0.4953 % ||T1||/||T2|| : 9.9608 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 | | 0.691085 | | 7 7 | 1 1 | 183 | | 0.691085 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.043373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8379 % Double Excitation Contribution (+/-): 0.2811 % / 0.8810 % ||T1||/||T2|| : 9.2222 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 | | 0.698082 | | 7 7 | 1 1 | 183 | | -0.698082 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.051029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5754 % Double Excitation Contribution (+/-): 0.4317 % / 0.9929 % ||T1||/||T2|| : 8.3185 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 | | 0.951662 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (+) 14083 | -0.024211 | | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.033283 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (+) 16708 | -0.024211 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.033283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023871 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.018823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709269 19.300179 2 0.730178 19.869145 3 1.018825 27.723638 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.609079685067798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0022 % Double Excitation Contribution (+/-): 0.5025 % / 0.4953 % ||T1||/||T2|| : 9.9608 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 | | 0.691085 | | 7 7 | 1 1 | 183 | | 0.691085 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.043373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8379 % Double Excitation Contribution (+/-): 0.2811 % / 0.8810 % ||T1||/||T2|| : 9.2222 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 | | 0.698082 | | 7 7 | 1 1 | 183 | | -0.698082 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.051029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5754 % Double Excitation Contribution (+/-): 0.4317 % / 0.9929 % ||T1||/||T2|| : 8.3185 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 | | 0.951662 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (+) 14083 | -0.024211 | | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.033283 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (+) 16708 | -0.024211 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.033283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023871 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= 0.730178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708754 19.286183 2 0.729729 19.856929 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= 0.729729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708753 19.286148 2 0.729727 19.856893 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 -197.898177253693945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0216 % Double Excitation Contribution (+/-): 0.4886 % / 0.4899 % ||T1||/||T2|| : 10.0600 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 | | 0.691152 | | 7 7 | 1 1 | 183 | | 0.691152 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.042344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8612 % Double Excitation Contribution (+/-): 0.2767 % / 0.8621 % ||T1||/||T2|| : 9.3173 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 | | 0.698168 | | 7 7 | 1 1 | 183 | | -0.698168 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.049931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021343 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.708753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708725 19.285396 Converged root to diff. 0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.919179375301383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0228 % Double Excitation Contribution (+/-): 0.4878 % / 0.4894 % ||T1||/||T2|| : 10.0666 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 | | 0.691156 | | 7 7 | 1 1 | 183 | | 0.691156 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.042295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019770 ******************************************************************************* -------------------------- 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= 1.103089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4832629543 13.1502539240 2 1.0061116388 27.3776903602 3 1.0803817926 29.3986840531 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.144641701105485 @@ 2 2 -197.621793016654209 @@ 2 3 -197.547522862764396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3187 % Double Excitation Contribution : 4.6813 % ||T1||/||T2|| : 4.5124 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 | | 0.970939 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051521 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.101407 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.083831 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.046904 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.046291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195263 Printed all double excitations greater than 0.043273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9006 % Double Excitation Contribution : 4.0994 % ||T1||/||T2|| : 4.8367 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 | | 0.867566 | | 5 6 | 3 1 | 113 | | -0.403966 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.051058 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.072184 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.059055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195858 Printed all double excitations greater than 0.040494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9325 % Double Excitation Contribution : 83.0675 % ||T1||/||T2|| : 0.4515 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 | | -0.385491 | | 2 1 | 1 3 | 31 | | -0.103133 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.569820 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.657298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.082298 Printed all double excitations greater than 0.182283 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= 1.080382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483203 13.148623 2 1.006103 27.377444 3 1.082173 29.447413 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= 1.082173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483209 13.148794 2 1.006104 27.377487 3 1.082033 29.443608 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= 1.082033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483209 13.148781 2 1.006104 27.377484 3 1.082042 29.443863 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.545862553984904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3325 % Double Excitation Contribution : 4.6675 % ||T1||/||T2|| : 4.5194 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 | | 0.971011 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051454 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.101159 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.083579 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.046812 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.046215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9126 % Double Excitation Contribution : 4.0874 % ||T1||/||T2|| : 4.8441 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 | | 0.867667 | | 5 6 | 3 1 | 113 | | -0.403917 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.050977 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.072102 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.058684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0138 % Double Excitation Contribution : 81.9862 % ||T1||/||T2|| : 0.4687 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 | | -0.395272 | | 2 1 | 1 3 | 31 | | -0.115256 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.566951 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.651874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.084885 Printed all double excitations greater than 0.181093 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= 1.006104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483020 13.143646 2 1.006073 27.376628 Converged root to diff. 0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.621832048955326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3757 % Double Excitation Contribution : 4.6243 % ||T1||/||T2|| : 4.5415 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 | | 0.971235 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051250 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.100371 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.082770 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.046530 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.045989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9508 % Double Excitation Contribution : 4.0492 % ||T1||/||T2|| : 4.8679 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 | | 0.867992 | | 5 6 | 3 1 | 113 | | -0.403738 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.050740 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.071858 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.057471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195909 Printed all double excitations greater than 0.040245 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482028 13.116641 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482025 13.116578 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.145879283907789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6119 % Double Excitation Contribution : 4.3881 % ||T1||/||T2|| : 4.6679 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 | | 0.972461 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.050069 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.096057 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.078386 | | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.044941 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.044688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195563 Printed all double excitations greater than 0.041895 ******************************************************************************* -------------------------- 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= 1.085608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4690834238 12.7644092715 2 0.9650296516 26.2597926245 3 1.0659937254 29.0071648275 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.158821231611086 @@ 2 2 -197.662875003778652 @@ 2 3 -197.561910929999129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5032 % Double Excitation Contribution (+/-): 0.4276 % / 1.0692 % ||T1||/||T2|| : 8.1122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.982483 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.046502 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.035881 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.042224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9417 % Double Excitation Contribution (+/-): 0.2633 % / 0.7951 % ||T1||/||T2|| : 9.6690 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 | | 0.806541 | | 5 6 | 3 1 | 113 | | -0.510358 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.022292 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.025126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5622 % Double Excitation Contribution (+/-): 81.5524 % / 4.8854 % ||T1||/||T2|| : 0.3961 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 | | -0.255105 | | 2 1 | 1 3 | 31 | | -0.211524 | | 5 6 | 3 1 | 113 | | -0.135996 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.868907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.073654 Printed all double excitations greater than 0.185944 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= 1.065994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469036 12.763117 2 0.965025 26.259657 3 1.067477 29.047514 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= 1.067477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469045 12.763365 2 0.965027 26.259728 3 1.067380 29.044897 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.560524300136962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5071 % Double Excitation Contribution (+/-): 0.4264 % / 1.0665 % ||T1||/||T2|| : 8.1229 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 | | 0.982504 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.046411 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.035790 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.042129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9436 % Double Excitation Contribution (+/-): 0.2629 % / 0.7935 % ||T1||/||T2|| : 9.6780 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 | | 0.806574 | | 5 6 | 3 1 | 113 | | -0.510331 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.022265 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.025099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9149 % Double Excitation Contribution (+/-): 79.6345 % / 4.4506 % ||T1||/||T2|| : 0.4351 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 | | -0.272711 | | 2 1 | 1 3 | 31 | | -0.233268 | | 5 6 | 3 1 | 113 | | -0.148026 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | -0.183486 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.858474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.079787 Printed all double excitations greater than 0.183396 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= 0.965027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468758 12.755550 2 0.964977 26.258371 Converged root to diff. 0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.662927259111939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5267 % Double Excitation Contribution (+/-): 0.4205 % / 1.0529 % ||T1||/||T2|| : 8.1776 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 | | 0.982611 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.045884 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.035255 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.041593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9547 % Double Excitation Contribution (+/-): 0.2608 % / 0.7845 % ||T1||/||T2|| : 9.7298 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 | | 0.806972 | | 5 6 | 3 1 | 113 | | -0.509883 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.022148 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.024965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020448 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.468758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467734 12.727684 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467730 12.727570 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.160175048174665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6009 % Double Excitation Contribution (+/-): 0.3980 % / 1.0011 % ||T1||/||T2|| : 8.3950 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 | | 0.983011 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.043912 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.033288 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.039599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023656 ******************************************************************************* -------------------------- 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= 1.103089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4832629543 13.1502539240 2 1.0061116388 27.3776903602 3 1.0803817926 29.3986840531 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.144641701105513 @@ 3 2 -197.621793016654209 @@ 3 3 -197.547522862764509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3187 % Double Excitation Contribution : 4.6813 % ||T1||/||T2|| : 4.5124 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 | | 0.970939 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051521 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.083831 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.101407 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.046904 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.046291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195263 Printed all double excitations greater than 0.043273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9006 % Double Excitation Contribution : 4.0994 % ||T1||/||T2|| : 4.8367 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 | | 0.867566 | | 5 7 | 3 1 | 121 | | -0.403966 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.051058 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.072184 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.059055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195858 Printed all double excitations greater than 0.040494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9325 % Double Excitation Contribution : 83.0675 % ||T1||/||T2|| : 0.4515 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 | | -0.385491 | | 3 1 | 1 3 | 31 | | -0.103133 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.569820 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.657298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.082298 Printed all double excitations greater than 0.182283 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= 1.080382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483203 13.148623 2 1.006103 27.377444 3 1.082173 29.447413 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= 1.082173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483209 13.148794 2 1.006104 27.377487 3 1.082033 29.443608 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= 1.082033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483209 13.148781 2 1.006104 27.377484 3 1.082042 29.443863 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.545862553984989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3325 % Double Excitation Contribution : 4.6675 % ||T1||/||T2|| : 4.5194 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 | | 0.971011 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051454 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.083579 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.101159 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.046812 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.046215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9126 % Double Excitation Contribution : 4.0874 % ||T1||/||T2|| : 4.8441 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 | | 0.867667 | | 5 7 | 3 1 | 121 | | -0.403917 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.050977 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.072102 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.058684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0138 % Double Excitation Contribution : 81.9862 % ||T1||/||T2|| : 0.4687 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 | | -0.395272 | | 3 1 | 1 3 | 31 | | -0.115256 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.566951 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.651874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.084885 Printed all double excitations greater than 0.181093 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= 1.006104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483020 13.143646 2 1.006073 27.376628 Converged root to diff. 0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.621832048955355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3757 % Double Excitation Contribution : 4.6243 % ||T1||/||T2|| : 4.5415 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 | | 0.971235 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051250 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.082770 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.100371 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.046530 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.045989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9508 % Double Excitation Contribution : 4.0492 % ||T1||/||T2|| : 4.8679 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 | | 0.867992 | | 5 7 | 3 1 | 121 | | -0.403738 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.050740 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.071858 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.057471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195909 Printed all double excitations greater than 0.040245 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482028 13.116641 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482025 13.116578 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.145879283907846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6119 % Double Excitation Contribution : 4.3881 % ||T1||/||T2|| : 4.6679 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 | | 0.972461 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.050069 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.078386 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.096057 | | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.044941 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.044688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195563 Printed all double excitations greater than 0.041895 ******************************************************************************* -------------------------- 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= 1.085608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4690834238 12.7644092715 2 0.9650296516 26.2597926245 3 1.0659937254 29.0071648275 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.158821231611142 @@ 3 2 -197.662875003778652 @@ 3 3 -197.561910929999215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5032 % Double Excitation Contribution (+/-): 0.4276 % / 1.0692 % ||T1||/||T2|| : 8.1122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.982483 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.042224 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.046502 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.035881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9417 % Double Excitation Contribution (+/-): 0.2633 % / 0.7951 % ||T1||/||T2|| : 9.6690 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 | | 0.806541 | | 5 7 | 3 1 | 121 | | -0.510358 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.022292 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.025126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5622 % Double Excitation Contribution (+/-): 81.5524 % / 4.8854 % ||T1||/||T2|| : 0.3961 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 | | -0.255105 | | 3 1 | 1 3 | 31 | | -0.211524 | | 5 7 | 3 1 | 121 | | -0.135996 | +-----------------------------------------------------------------------------+ | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.868907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.073654 Printed all double excitations greater than 0.185944 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= 1.065994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469036 12.763117 2 0.965025 26.259657 3 1.067477 29.047514 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= 1.067477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469045 12.763365 2 0.965027 26.259728 3 1.067380 29.044897 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.560524300137047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5071 % Double Excitation Contribution (+/-): 0.4264 % / 1.0665 % ||T1||/||T2|| : 8.1229 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 | | 0.982504 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.042129 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.046411 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.035790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9436 % Double Excitation Contribution (+/-): 0.2629 % / 0.7935 % ||T1||/||T2|| : 9.6780 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 | | 0.806574 | | 5 7 | 3 1 | 121 | | -0.510331 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.022265 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.025099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9149 % Double Excitation Contribution (+/-): 79.6345 % / 4.4506 % ||T1||/||T2|| : 0.4351 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 | | -0.272711 | | 3 1 | 1 3 | 31 | | -0.233268 | | 5 7 | 3 1 | 121 | | -0.148026 | +-----------------------------------------------------------------------------+ | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.858474 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | 0.183486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.079787 Printed all double excitations greater than 0.183396 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= 0.965027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468758 12.755550 2 0.964977 26.258371 Converged root to diff. 0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.662927259111967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5267 % Double Excitation Contribution (+/-): 0.4205 % / 1.0529 % ||T1||/||T2|| : 8.1776 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 | | 0.982611 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.041593 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.045884 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.035255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9547 % Double Excitation Contribution (+/-): 0.2608 % / 0.7845 % ||T1||/||T2|| : 9.7298 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 | | 0.806972 | | 5 7 | 3 1 | 121 | | -0.509883 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.022148 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.024965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020448 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.468758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467734 12.727684 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467730 12.727570 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.160175048174693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6009 % Double Excitation Contribution (+/-): 0.3980 % / 1.0011 % ||T1||/||T2|| : 8.3950 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 | | 0.983011 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.039599 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.043912 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.033288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023656 ******************************************************************************* -------------------------- 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= 1.191784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7443915955 20.2559257077 2 0.7444742164 20.2581739372 3 1.0483544475 28.5271756594 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.883513059913952 @@ 4 2 -197.883430438994424 @@ 4 3 -197.579550207900184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7536 % Double Excitation Contribution : 4.2464 % ||T1||/||T2|| : 4.7486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.689094 | | 7 6 | 1 1 | 71 | | 0.689094 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.065933 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.060103 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.060103 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.065933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0952 % Double Excitation Contribution : 3.9048 % ||T1||/||T2|| : 4.9608 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 | | 0.689835 | | 7 6 | 1 1 | 71 | | -0.689835 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.058127 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.058127 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.058128 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.058127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5591 % Double Excitation Contribution : 99.4409 % ||T1||/||T2|| : 0.0750 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 | | -0.052713 | | 3 2 | 1 1 | 25 | | -0.052713 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.876376 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.255697 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.255697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.014955 Printed all double excitations greater than 0.199440 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= 1.048354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744177 20.250098 2 0.744228 20.251472 3 1.059221 28.822880 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= 1.059221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744190 20.250448 2 0.744243 20.251877 3 1.058438 28.801557 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= 1.058438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744189 20.250408 2 0.744241 20.251833 3 1.058495 28.803102 Converged root to diff. -0.000057 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.569410103531141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8019 % Double Excitation Contribution : 4.1981 % ||T1||/||T2|| : 4.7770 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 | | 0.689268 | | 7 6 | 1 1 | 71 | | 0.689268 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.065320 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.059504 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.059504 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.065320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195757 Printed all double excitations greater than 0.040979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1398 % Double Excitation Contribution : 3.8602 % ||T1||/||T2|| : 4.9905 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 | | 0.689996 | | 7 6 | 1 1 | 71 | | -0.689996 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.057508 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.057508 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.057508 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.057508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196102 Printed all double excitations greater than 0.039295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6523 % Double Excitation Contribution : 99.3477 % ||T1||/||T2|| : 0.0810 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 | | -0.056944 | | 3 2 | 1 1 | 25 | | -0.056944 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.874762 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.257026 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.257026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.016153 Printed all double excitations greater than 0.199347 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= 0.744241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743791 20.239576 2 0.743797 20.239738 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= 0.743797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743790 20.239555 2 0.743796 20.239720 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 -197.884108626960142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2293 % Double Excitation Contribution : 3.7707 % ||T1||/||T2|| : 5.0518 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 | | 0.690321 | | 7 6 | 1 1 | 71 | | -0.690321 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.056279 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.056279 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.056279 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.056279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196193 Printed all double excitations greater than 0.038836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8987 % Double Excitation Contribution : 4.1013 % ||T1||/||T2|| : 4.8356 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 | | 0.689619 | | 7 6 | 1 1 | 71 | | 0.689619 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.064102 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.058308 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.058308 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.064102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195856 Printed all double excitations greater than 0.040503 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.743790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743790 20.239555 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.884114675597743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2293 % Double Excitation Contribution : 3.7707 % ||T1||/||T2|| : 5.0518 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 | | 0.690321 | | 7 6 | 1 1 | 71 | | -0.690321 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.056279 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.056279 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.056279 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.056279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196193 Printed all double excitations greater than 0.038836 ******************************************************************************* -------------------------- 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= 1.185680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7304845798 19.8774965614 2 0.7444846151 20.2584569002 3 0.9994875578 27.1974399476 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.897420075571063 @@ 4 2 -197.883420040298148 @@ 4 3 -197.628417097635122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8219 % Double Excitation Contribution (+/-): 0.2842 % / 0.8939 % ||T1||/||T2|| : 9.1588 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 | | 0.698026 | | 7 6 | 1 1 | 71 | | 0.698026 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.027917 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.023867 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.023867 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.027917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6968 % Double Excitation Contribution (+/-): 0.2949 % / 1.0083 % ||T1||/||T2|| : 8.7026 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 | | -0.699190 | | 7 6 | 1 1 | 71 | | 0.699190 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.032044 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.024837 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.024837 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.032044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2757 % Double Excitation Contribution (+/-): 0.1105 % / 99.6138 % ||T1||/||T2|| : 0.0526 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 | | -0.035808 | | 3 2 | 1 1 | 25 | | 0.035808 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.884387 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.250086 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.250086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.010501 Printed all double excitations greater than 0.199724 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.999488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.730142 19.868163 2 0.744184 20.250286 3 1.014288 27.600172 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= 1.014288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.730166 19.868821 2 0.744205 20.250855 3 1.013183 27.570103 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= 1.013183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.730162 19.868715 2 0.744201 20.250750 3 1.013265 27.572351 Converged root to diff. -0.000083 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.614639378859863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8383 % Double Excitation Contribution (+/-): 0.2811 % / 0.8806 % ||T1||/||T2|| : 9.2239 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 | | 0.698084 | | 7 6 | 1 1 | 71 | | 0.698084 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.027514 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.023482 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.023482 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.027514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7157 % Double Excitation Contribution (+/-): 0.2916 % / 0.9927 % ||T1||/||T2|| : 8.7670 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 | | -0.699257 | | 7 6 | 1 1 | 71 | | 0.699257 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.031637 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.024466 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.024466 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.031637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3145 % Double Excitation Contribution (+/-): 0.1154 % / 99.5700 % ||T1||/||T2|| : 0.0562 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 | | -0.038576 | | 3 2 | 1 1 | 25 | | 0.038576 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.883201 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.251454 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.251454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.011217 Printed all double excitations greater than 0.199685 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= 0.744201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.729748 19.857459 2 0.743842 20.240962 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= 0.743842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.729747 19.857430 2 0.743841 20.240933 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.884064029198669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8602 % Double Excitation Contribution (+/-): 0.2769 % / 0.8629 % ||T1||/||T2|| : 9.3130 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 | | 0.698165 | | 7 6 | 1 1 | 71 | | 0.698165 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.026993 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022987 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022987 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7408 % Double Excitation Contribution (+/-): 0.2871 % / 0.9721 % ||T1||/||T2|| : 8.8552 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 | | -0.699347 | | 7 6 | 1 1 | 71 | | 0.699347 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.031099 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.023977 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.023977 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.031099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022443 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.729747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.729732 19.857004 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.898173153524596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8612 % Double Excitation Contribution (+/-): 0.2767 % / 0.8621 % ||T1||/||T2|| : 9.3173 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 | | 0.698168 | | 7 6 | 1 1 | 71 | | 0.698168 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.026972 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022968 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022968 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021343 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.037895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5322970304 14.4845390074 2 0.5565008617 15.1431587621 3 1.0373272657 28.2271107786 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.095607625033381 @@ 5 2 -198.071403793665041 @@ 5 3 -197.590577389701252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9436 % Double Excitation Contribution : 4.0564 % ||T1||/||T2|| : 4.8634 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 | | 0.690708 | | 3 7 | 1 1 | 184 | | -0.690708 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.046787 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.049131 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.067868 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.049131 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.046787 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.067868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195902 Printed all double excitations greater than 0.040281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5934 % Double Excitation Contribution : 4.4066 % ||T1||/||T2|| : 4.6576 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 | | 0.689829 | | 3 7 | 1 1 | 184 | | 0.689829 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.052309 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.049233 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.067671 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.049233 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.052309 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.067671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195544 Printed all double excitations greater than 0.041984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7920 % Double Excitation Contribution : 6.2080 % ||T1||/||T2|| : 3.8869 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 | | 0.950058 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.075606 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.075606 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.063360 | | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | -0.080173 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.080173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193693 Printed all double excitations greater than 0.049832 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.037327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532295 14.484497 2 0.556499 15.143110 3 1.037326 28.227082 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.590578430950046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9436 % Double Excitation Contribution : 4.0564 % ||T1||/||T2|| : 4.8634 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 | | 0.690708 | | 3 7 | 1 1 | 184 | | -0.690708 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.046787 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.049131 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.067868 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.049131 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.046787 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.067868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195902 Printed all double excitations greater than 0.040281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5934 % Double Excitation Contribution : 4.4066 % ||T1||/||T2|| : 4.6576 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 | | 0.689829 | | 3 7 | 1 1 | 184 | | 0.689829 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.052309 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.049233 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.067671 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.049233 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.052309 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.067671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195544 Printed all double excitations greater than 0.041984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7920 % Double Excitation Contribution : 6.2080 % ||T1||/||T2|| : 3.8869 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 | | 0.950058 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.075606 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.075606 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.063360 | | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | -0.080173 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.080173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193693 Printed all double excitations greater than 0.049832 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= 0.556499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531468 14.461979 2 0.555564 15.117665 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= 0.555564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531466 14.461929 2 0.555562 15.117607 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.072342786695941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0985 % Double Excitation Contribution : 3.9015 % ||T1||/||T2|| : 4.9630 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 | | 0.691270 | | 3 7 | 1 1 | 184 | | -0.691270 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.044606 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048175 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.065731 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.048175 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.044606 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.065731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196060 Printed all double excitations greater than 0.039504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7792 % Double Excitation Contribution : 4.2208 % ||T1||/||T2|| : 4.7637 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 | | 0.690500 | | 3 7 | 1 1 | 184 | | 0.690500 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.049942 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048164 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.065335 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.048164 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.049942 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.065335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195734 Printed all double excitations greater than 0.041089 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531437 14.461125 Converged root to diff. 0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.096468087562414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1049 % Double Excitation Contribution : 3.8951 % ||T1||/||T2|| : 4.9672 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 | | 0.691294 | | 3 7 | 1 1 | 184 | | -0.691294 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.044532 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048130 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.065652 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.048130 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.044532 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.065652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196066 Printed all double excitations greater than 0.039472 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.014248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5042141191 13.7203641193 2 0.5232759995 14.2390642702 3 1.0148815695 27.6163323158 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.123690536295527 @@ 5 2 -198.104628655908982 @@ 5 3 -197.613023085890660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8388 % Double Excitation Contribution (+/-): 0.3719 % / 0.7892 % ||T1||/||T2|| : 9.2260 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 | | 0.697179 | | 3 7 | 1 1 | 184 | | 0.697179 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.022351 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.023204 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.028369 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.023204 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.028369 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.022351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7348 % Double Excitation Contribution (+/-): 0.3296 % / 0.9356 % ||T1||/||T2|| : 8.8340 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 | | -0.699821 | | 3 7 | 1 1 | 184 | | 0.699821 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.026928 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.028788 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.026928 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.028788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2962 % Double Excitation Contribution (+/-): 0.5037 % / 1.2001 % ||T1||/||T2|| : 7.5956 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 | | 0.956886 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.031986 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.037763 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.031986 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.037763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026106 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.014882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504217 13.720442 2 0.523279 14.239143 3 1.014884 27.616410 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 -197.613020230319506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8388 % Double Excitation Contribution (+/-): 0.3719 % / 0.7892 % ||T1||/||T2|| : 9.2260 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 | | 0.697179 | | 3 7 | 1 1 | 184 | | 0.697179 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.022351 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.023204 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.028369 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.023204 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.028369 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.022351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7348 % Double Excitation Contribution (+/-): 0.3296 % / 0.9356 % ||T1||/||T2|| : 8.8340 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 | | -0.699821 | | 3 7 | 1 1 | 184 | | 0.699821 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.026928 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.028788 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.026928 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.028788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2962 % Double Excitation Contribution (+/-): 0.5037 % / 1.2001 % ||T1||/||T2|| : 7.5956 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 | | 0.956886 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.031986 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.037763 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.031986 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.037763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026106 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= 0.523279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503204 13.692886 2 0.522348 14.213800 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= 0.522348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503201 13.692802 2 0.522344 14.213715 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.105560207359190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8863 % Double Excitation Contribution (+/-): 0.3557 % / 0.7579 % ||T1||/||T2|| : 9.4230 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 | | 0.697347 | | 3 7 | 1 1 | 184 | | 0.697347 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.021337 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.022165 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.027316 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.022165 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.027316 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.021337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7867 % Double Excitation Contribution (+/-): 0.3157 % / 0.8977 % ||T1||/||T2|| : 9.0233 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 | | -0.700009 | | 3 7 | 1 1 | 184 | | 0.700009 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.025849 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.027697 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.025849 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.027697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022030 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.503201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503178 13.692167 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.124726772438265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8879 % Double Excitation Contribution (+/-): 0.3552 % / 0.7569 % ||T1||/||T2|| : 9.4297 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 | | 0.697352 | | 3 7 | 1 1 | 184 | | 0.697352 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.021311 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.022136 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.027286 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.022136 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.027286 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.021311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021091 ******************************************************************************* -------------------------- 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= 1.148472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4760499803 12.9539789157 2 0.6342878921 17.2598515311 3 1.1188274961 30.4448448612 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.151854675157750 @@ 6 2 -197.993616763329612 @@ 6 3 -197.509077159302819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8341 % Double Excitation Contribution : 4.1659 % ||T1||/||T2|| : 4.7963 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 | | 0.959130 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.047982 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.068973 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.043117 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.087725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195790 Printed all double excitations greater than 0.040821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4993 % Double Excitation Contribution : 4.5007 % ||T1||/||T2|| : 4.6064 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 | | 0.956254 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.092811 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.045146 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.076368 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.044071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.8867 % Double Excitation Contribution : 39.1133 % ||T1||/||T2|| : 1.2477 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 | | 0.764211 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.407372 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.396011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.156060 Printed all double excitations greater than 0.125081 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= 1.118827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475985 12.952202 2 0.634223 17.258088 3 1.120007 30.476939 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= 1.120007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475988 12.952290 2 0.634227 17.258181 3 1.119965 30.475806 Converged root to diff. 0.000042 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.507939365270119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8464 % Double Excitation Contribution : 4.1536 % ||T1||/||T2|| : 4.8037 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 | | 0.959187 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.047886 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.068732 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.043042 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.087482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195802 Printed all double excitations greater than 0.040761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5143 % Double Excitation Contribution : 4.4857 % ||T1||/||T2|| : 4.6144 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 | | 0.956324 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.092560 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.045046 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.076114 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.043988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6221 % Double Excitation Contribution : 38.3779 % ||T1||/||T2|| : 1.2671 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 | | 0.768844 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.412231 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.378240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.156999 Printed all double excitations greater than 0.123900 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= 0.634227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475154 12.929604 2 0.633384 17.235267 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= 0.633384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475153 12.929559 2 0.633383 17.235217 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.994522066200176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0113 % Double Excitation Contribution : 3.9887 % ||T1||/||T2|| : 4.9062 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 | | 0.959953 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.046593 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.065494 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.042079 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.084216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195971 Printed all double excitations greater than 0.039943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7137 % Double Excitation Contribution : 4.2863 % ||T1||/||T2|| : 4.7255 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 | | 0.957247 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.089154 | | 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.043725 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.072663 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.042909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195667 Printed all double excitations greater than 0.041407 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474950 12.924045 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474950 12.924035 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 -198.152955103445237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0537 % Double Excitation Contribution : 3.9463 % ||T1||/||T2|| : 4.9336 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 | | 0.960163 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.046252 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.064678 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.041822 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.083382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196014 Printed all double excitations greater than 0.039731 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.140313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4619088811 12.5691800339 2 0.6315995510 17.1866980487 3 1.1059872229 30.0954432549 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.165995774296960 @@ 6 2 -197.996305104422703 @@ 6 3 -197.521917432462857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7237 % Double Excitation Contribution (+/-): 0.3505 % / 0.9258 % ||T1||/||T2|| : 8.7950 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 | | 0.976381 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.028561 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.035312 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.022811 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.039884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5476 % Double Excitation Contribution (+/-): 0.3951 % / 1.0573 % ||T1||/||T2|| : 8.2372 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 | | 0.975593 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.044095 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.033003 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.038981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.6401 % Double Excitation Contribution (+/-): 12.5494 % / 40.8105 % ||T1||/||T2|| : 0.9349 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 | | 0.667471 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.432500 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.338137 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.410102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.136587 Printed all double excitations greater than 0.146096 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.105987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461824 12.566881 2 0.631517 17.184456 3 1.108451 30.162489 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.108451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461836 12.567194 2 0.631530 17.184799 3 1.108285 30.157968 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.108285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461835 12.567172 2 0.631529 17.184775 3 1.108291 30.158129 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.519613781613884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7283 % Double Excitation Contribution (+/-): 0.3492 % / 0.9225 % ||T1||/||T2|| : 8.8109 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 | | 0.976402 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.028430 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.035178 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.022761 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.039749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5535 % Double Excitation Contribution (+/-): 0.3934 % / 1.0531 % ||T1||/||T2|| : 8.2543 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 | | 0.975618 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.043948 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.032858 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.038835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.3796 % Double Excitation Contribution (+/-): 11.2430 % / 32.3773 % ||T1||/||T2|| : 1.1369 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 | | 0.735106 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.400850 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.318913 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.337710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.150173 Printed all double excitations greater than 0.132091 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= 0.631529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460899 12.541708 2 0.630611 17.159809 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= 0.630611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460896 12.541622 2 0.630608 17.159713 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.997296791939220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7800 % Double Excitation Contribution (+/-): 0.3348 % / 0.8852 % ||T1||/||T2|| : 8.9981 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 | | 0.976637 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.026932 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.033634 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.022203 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.038192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6206 % Double Excitation Contribution (+/-): 0.3739 % / 1.0055 % ||T1||/||T2|| : 8.4554 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 | | 0.975903 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.042257 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.031189 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.037148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023490 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460651 12.534957 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460650 12.534936 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 -198.167254218944606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7946 % Double Excitation Contribution (+/-): 0.3308 % / 0.8747 % ||T1||/||T2|| : 9.0530 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 | | 0.976708 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.026516 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.033202 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.022045 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.037753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021958 ******************************************************************************* -------------------------- 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= 1.148472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4760499803 12.9539789157 2 0.6342878921 17.2598515311 3 1.1188274961 30.4448448612 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.151854675157779 @@ 7 2 -197.993616763329641 @@ 7 3 -197.509077159302848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8341 % Double Excitation Contribution : 4.1659 % ||T1||/||T2|| : 4.7963 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 | | 0.959130 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.043117 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.068973 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.047982 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.087725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195790 Printed all double excitations greater than 0.040821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4993 % Double Excitation Contribution : 4.5007 % ||T1||/||T2|| : 4.6064 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 | | 0.956254 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.045146 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.076368 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.092811 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.044071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.8867 % Double Excitation Contribution : 39.1133 % ||T1||/||T2|| : 1.2477 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 | | 0.764211 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.396011 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.407372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.156060 Printed all double excitations greater than 0.125081 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= 1.118827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475985 12.952202 2 0.634223 17.258088 3 1.120007 30.476939 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= 1.120007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475988 12.952290 2 0.634227 17.258181 3 1.119965 30.475806 Converged root to diff. 0.000042 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.507939365270119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8464 % Double Excitation Contribution : 4.1536 % ||T1||/||T2|| : 4.8037 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 | | 0.959187 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.043042 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.068732 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.047886 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.087482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195802 Printed all double excitations greater than 0.040761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5143 % Double Excitation Contribution : 4.4857 % ||T1||/||T2|| : 4.6144 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 | | 0.956324 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.045046 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.076114 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.092560 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.043988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6221 % Double Excitation Contribution : 38.3779 % ||T1||/||T2|| : 1.2671 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 | | 0.768844 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.378240 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.412231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.156999 Printed all double excitations greater than 0.123900 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= 0.634227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475154 12.929604 2 0.633384 17.235267 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= 0.633384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475153 12.929559 2 0.633383 17.235217 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.994522066200204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0113 % Double Excitation Contribution : 3.9887 % ||T1||/||T2|| : 4.9062 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 | | 0.959953 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.042079 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.065494 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.046593 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.084216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195971 Printed all double excitations greater than 0.039943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7137 % Double Excitation Contribution : 4.2863 % ||T1||/||T2|| : 4.7255 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 | | 0.957247 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.043725 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.072663 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.089154 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.042909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195667 Printed all double excitations greater than 0.041407 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474950 12.924045 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474950 12.924035 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 -198.152955103445265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0537 % Double Excitation Contribution : 3.9463 % ||T1||/||T2|| : 4.9336 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 | | 0.960163 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.041822 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.064678 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.046252 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.083382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196014 Printed all double excitations greater than 0.039731 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.140313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4619088811 12.5691800339 2 0.6315995510 17.1866980487 3 1.1059872229 30.0954432549 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.165995774296960 @@ 7 2 -197.996305104422731 @@ 7 3 -197.521917432462971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7237 % Double Excitation Contribution (+/-): 0.3505 % / 0.9258 % ||T1||/||T2|| : 8.7950 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 | | 0.976381 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.028561 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.022811 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.035312 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.039884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5476 % Double Excitation Contribution (+/-): 0.3951 % / 1.0573 % ||T1||/||T2|| : 8.2372 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 | | 0.975593 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.033003 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.038981 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.044095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.6401 % Double Excitation Contribution (+/-): 12.5494 % / 40.8105 % ||T1||/||T2|| : 0.9349 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 | | 0.667471 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.338137 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.432500 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.410102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.136587 Printed all double excitations greater than 0.146096 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.105987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461824 12.566881 2 0.631517 17.184456 3 1.108451 30.162489 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.108451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461836 12.567194 2 0.631530 17.184799 3 1.108285 30.157968 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.108285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461835 12.567172 2 0.631529 17.184775 3 1.108291 30.158129 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.519613781613970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7283 % Double Excitation Contribution (+/-): 0.3492 % / 0.9225 % ||T1||/||T2|| : 8.8109 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 | | 0.976402 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.028430 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.022761 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.035178 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.039749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5535 % Double Excitation Contribution (+/-): 0.3934 % / 1.0531 % ||T1||/||T2|| : 8.2543 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 | | 0.975618 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.032858 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.038835 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.043948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.3796 % Double Excitation Contribution (+/-): 11.2430 % / 32.3773 % ||T1||/||T2|| : 1.1369 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 | | 0.735106 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.318913 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.400850 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.337710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.150173 Printed all double excitations greater than 0.132091 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= 0.631529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460899 12.541708 2 0.630611 17.159809 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= 0.630611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460896 12.541622 2 0.630608 17.159713 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.997296791939249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7800 % Double Excitation Contribution (+/-): 0.3348 % / 0.8852 % ||T1||/||T2|| : 8.9981 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 | | 0.976637 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.026932 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.022203 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.033634 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.038192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6206 % Double Excitation Contribution (+/-): 0.3739 % / 1.0055 % ||T1||/||T2|| : 8.4554 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 | | 0.975903 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.031189 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.037148 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.042257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023490 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460651 12.534957 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460650 12.534936 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 -198.167254218944663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7946 % Double Excitation Contribution (+/-): 0.3308 % / 0.8747 % ||T1||/||T2|| : 9.0530 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 | | 0.976708 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.026516 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.022045 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.033202 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.037753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021958 ******************************************************************************* -------------------------- 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= 1.371158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5331236336 14.5070320246 2 0.5378294920 14.6350849470 3 1.0186820053 27.7197474334 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.094781021834677 @@ 8 2 -198.090075163382778 @@ 8 3 -197.609222650131358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7930 % Double Excitation Contribution : 4.2070 % ||T1||/||T2|| : 4.7718 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 | | 0.690161 | | 3 6 | 1 1 | 71 | | 0.690165 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.063065 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.055824 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.055824 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.063065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195748 Printed all double excitations greater than 0.041022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9335 % Double Excitation Contribution : 4.0665 % ||T1||/||T2|| : 4.8571 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 | | -0.690560 | | 3 6 | 1 1 | 71 | | 0.690548 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.063035 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.053992 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.053992 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.063037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195891 Printed all double excitations greater than 0.040331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0050 % Double Excitation Contribution : 99.9950 % ||T1||/||T2|| : 0.0071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 3 1 | 88 | | -0.003458 | | 3 6 | 3 1 | 73 | | 0.003461 | | 6 3 | 1 1 | 40 | | 0.003185 | | 7 2 | 1 1 | 25 | | -0.003177 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.687435 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.687442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199995 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.018682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532257 14.483447 2 0.536930 14.610610 3 1.057585 28.778342 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= 1.057585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532340 14.485718 2 0.537016 14.612960 3 1.053822 28.675950 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= 1.053822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532330 14.485437 2 0.537006 14.612665 3 1.054190 28.685970 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= 1.054190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532331 14.485464 2 0.537007 14.612694 3 1.054154 28.684992 Converged root to diff. 0.000036 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.573750557294517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9360 % Double Excitation Contribution : 4.0640 % ||T1||/||T2|| : 4.8586 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 | | 0.690681 | | 3 6 | 1 1 | 71 | | 0.690680 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.061054 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.053806 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.053806 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.061054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195894 Printed all double excitations greater than 0.040319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0745 % Double Excitation Contribution : 3.9255 % ||T1||/||T2|| : 4.9472 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 | | -0.691063 | | 3 6 | 1 1 | 71 | | 0.691063 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.061015 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.051964 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.051964 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.061015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0059 % Double Excitation Contribution : 99.9941 % ||T1||/||T2|| : 0.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 3 1 | 88 | | -0.003669 | | 3 6 | 3 1 | 73 | | 0.003669 | | 6 3 | 1 1 | 40 | | 0.003717 | | 7 2 | 1 1 | 25 | | -0.003717 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.685511 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.685510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 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= 0.537007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531441 14.461242 2 0.536082 14.587530 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= 0.536082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531439 14.461193 2 0.536080 14.587479 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 -198.091824648809222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1037 % Double Excitation Contribution : 3.8963 % ||T1||/||T2|| : 4.9664 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 | | 0.691289 | | 3 6 | 1 1 | 71 | | 0.691289 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.058715 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.051479 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.051479 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.058715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.039478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2396 % Double Excitation Contribution : 3.7604 % ||T1||/||T2|| : 5.0590 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 | | -0.691662 | | 3 6 | 1 1 | 71 | | 0.691662 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.058659 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.049629 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.049629 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.058659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196204 Printed all double excitations greater than 0.038783 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531430 14.460947 Converged root to diff. 0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.096474614253253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1037 % Double Excitation Contribution : 3.8963 % ||T1||/||T2|| : 4.9664 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 | | 0.691289 | | 3 6 | 1 1 | 71 | | 0.691289 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.058715 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.051479 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.051479 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.058715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.039478 ******************************************************************************* -------------------------- 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= 1.350052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5241845581 14.2637874086 2 0.5391322518 14.6705348437 3 1.0465268370 28.4774438483 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.103720097263391 @@ 8 2 -198.088772403608402 @@ 8 3 -197.581377818385164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6844 % Double Excitation Contribution (+/-): 0.3434 % / 0.9723 % ||T1||/||T2|| : 8.6608 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 | | 0.699640 | | 3 6 | 1 1 | 71 | | 0.699640 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.030463 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.027359 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.027359 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.030463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6014 % Double Excitation Contribution (+/-): 0.3681 % / 1.0305 % ||T1||/||T2|| : 8.3965 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 | | -0.700135 | | 3 6 | 1 1 | 71 | | 0.700135 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.030672 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.028344 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.028344 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.030672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0068 % Double Excitation Contribution (+/-): 0.0466 % / 99.9466 % ||T1||/||T2|| : 0.0082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 3 1 | 88 | | -0.002607 | | 3 6 | 3 1 | 73 | | -0.002607 | | 6 3 | 1 1 | 40 | | 0.004935 | | 7 2 | 1 1 | 25 | | 0.004935 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.682794 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.682794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.001649 Printed all double excitations greater than 0.199993 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= 1.046527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523349 14.241057 2 0.538348 14.649192 3 1.075318 29.260882 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= 1.075318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523421 14.243023 2 0.538416 14.651035 3 1.072875 29.194425 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= 1.072875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523410 14.242706 2 0.538404 14.650715 3 1.073085 29.200116 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= 1.073085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523411 14.242733 2 0.538405 14.650742 3 1.073067 29.199629 Converged root to diff. 0.000018 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.554838003225171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7268 % Double Excitation Contribution (+/-): 0.3318 % / 0.9414 % ||T1||/||T2|| : 8.8058 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 | | 0.699792 | | 3 6 | 1 1 | 71 | | 0.699792 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.029579 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.026468 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.026468 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.029579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6470 % Double Excitation Contribution (+/-): 0.3555 % / 0.9975 % ||T1||/||T2|| : 8.5386 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 | | -0.700298 | | 3 6 | 1 1 | 71 | | 0.700298 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.029760 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.027429 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.027429 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.029760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0084 % Double Excitation Contribution (+/-): 0.0504 % / 99.9412 % ||T1||/||T2|| : 0.0091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 3 1 | 88 | | -0.002741 | | 3 6 | 3 1 | 73 | | -0.002741 | | 6 3 | 1 1 | 40 | | 0.005476 | | 7 2 | 1 1 | 25 | | 0.005476 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.681072 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.681072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.001829 Printed all double excitations greater than 0.199992 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= 0.538405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522371 14.214425 2 0.537434 14.624325 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= 0.537434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522373 14.214489 2 0.537431 14.624235 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 -198.090473878275759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7855 % Double Excitation Contribution (+/-): 0.3160 % / 0.8986 % ||T1||/||T2|| : 9.0187 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 | | 0.700004 | | 3 6 | 1 1 | 71 | | 0.700004 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028355 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.025242 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.025242 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.028355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7099 % Double Excitation Contribution (+/-): 0.3383 % / 0.9518 % ||T1||/||T2|| : 8.7472 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 | | -0.700526 | | 3 6 | 1 1 | 71 | | 0.700526 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028502 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.026173 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.026173 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.028502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022717 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522352 14.213908 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.105553148146583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7867 % Double Excitation Contribution (+/-): 0.3156 % / 0.8976 % ||T1||/||T2|| : 9.0234 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 | | 0.700009 | | 3 6 | 1 1 | 71 | | 0.700009 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028331 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.025219 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.025219 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.028331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022030 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.0059834266 Total MP2 energy: -198.6108692415 Total CC2 energy: -198.6130359936 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7382088 | 20.08768 | 162018.100 | 97.37 | | ^1Ag | 2 | 0.8100964 | 22.04384 | 177795.608 | 96.48 | | ^1Ag | 3 | 1.0727488 | 29.19098 | 235441.146 | 96.48 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7026337 | 19.11964 | 154210.269 | 99.13 | | ^3Ag | 2 | 0.7234475 | 19.68601 | 158778.380 | 99.01 | | ^3Ag | 3 | 1.0141501 | 27.59643 | 222580.227 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4704724 | 12.80220 | 103256.750 | 96.32 | | ^1B3u | 2 | 1.0029926 | 27.29282 | 220131.423 | 97.17 | | ^1B3u | 3 | 1.0979558 | 29.87690 | 240973.437 | 96.40 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4564238 | 12.41992 | 100173.451 | 98.75 | | ^3B3u | 2 | 0.9634628 | 26.21716 | 211455.631 | 99.19 | | ^3B3u | 3 | 1.0820365 | 29.44371 | 237479.556 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4704724 | 12.80220 | 103256.750 | 96.32 | | ^1B2u | 2 | 1.0029926 | 27.29282 | 220131.423 | 97.17 | | ^1B2u | 3 | 1.0979558 | 29.87690 | 240973.437 | 96.40 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4564238 | 12.41992 | 100173.451 | 98.75 | | ^3B2u | 2 | 0.9634628 | 26.21716 | 211455.631 | 99.19 | | ^3B2u | 3 | 1.0820365 | 29.44371 | 237479.556 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7374777 | 20.06779 | 161857.650 | 96.99 | | ^1B1g | 2 | 0.7382085 | 20.08767 | 162018.030 | 96.77 | | ^1B1g | 3 | 1.1863634 | 32.28259 | 260376.668 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7234482 | 19.68603 | 158778.515 | 99.01 | | ^3B1g | 2 | 0.7377854 | 20.07616 | 161925.186 | 98.92 | | ^3B1g | 3 | 1.1786608 | 32.07299 | 258686.137 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5246454 | 14.27633 | 115146.347 | 96.87 | | ^1B1u | 2 | 0.5465635 | 14.87275 | 119956.820 | 96.56 | | ^1B1u | 3 | 1.0264826 | 27.93201 | 225286.892 | 96.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4966137 | 13.51355 | 108994.105 | 99.04 | | ^3B1u | 2 | 0.5152407 | 14.02041 | 113082.264 | 98.95 | | ^3B1u | 3 | 1.0055750 | 27.36309 | 220698.208 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4692843 | 12.76987 | 102995.988 | 96.87 | | ^1B2g | 2 | 0.6252491 | 17.01389 | 137226.314 | 96.55 | | ^1B2g | 3 | 1.1352128 | 30.89071 | 249150.409 | 94.32 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4546748 | 12.37233 | 99789.579 | 98.97 | | ^3B2g | 2 | 0.6224910 | 16.93884 | 136620.988 | 98.82 | | ^3B2g | 3 | 1.1279137 | 30.69209 | 247548.447 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4692843 | 12.76987 | 102995.988 | 96.87 | | ^1B3g | 2 | 0.6252491 | 17.01389 | 137226.314 | 96.55 | | ^1B3g | 3 | 1.1352128 | 30.89071 | 249150.409 | 94.32 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4546748 | 12.37233 | 99789.579 | 98.97 | | ^3B3g | 2 | 0.6224910 | 16.93884 | 136620.988 | 98.82 | | ^3B3g | 3 | 1.1279137 | 30.69209 | 247548.447 | 97.97 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5246450 | 14.27632 | 115146.271 | 96.87 | | ^1Au | 2 | 0.5288855 | 14.39171 | 116076.942 | 96.96 | | ^1Au | 3 | 1.4010142 | 38.12354 | 307487.068 | 94.86 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5152402 | 14.02040 | 113082.153 | 98.95 | | ^3Au | 2 | 0.5301718 | 14.42671 | 116359.267 | 98.89 | | ^3Au | 3 | 1.3934644 | 37.91809 | 305830.075 | 98.29 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.8748272046 2 ^1Ag -197.8029395890 3 ^1Ag -197.5402871880 1 ^3Ag -197.9104023001 2 ^3Ag -197.8895884562 3 ^3Ag -197.5988858512 1 ^1B3u -198.1425636183 2 ^1B3u -197.6100434214 3 ^1B3u -197.5150802186 1 ^3B3u -198.1566121614 2 ^3B3u -197.6495732378 3 ^3B3u -197.5309995116 1 ^1B2u -198.1425636183 2 ^1B2u -197.6100434214 3 ^1B2u -197.5150802186 1 ^3B2u -198.1566121614 2 ^3B2u -197.6495732378 3 ^3B2u -197.5309995116 1 ^1B1g -197.8755582709 2 ^1B1g -197.8748275241 3 ^1B1g -197.4266725920 1 ^3B1g -197.8895878413 2 ^3B1g -197.8752505527 3 ^3B1g -197.4343752176 1 ^1B1u -198.0883906287 2 ^1B1u -198.0664725000 3 ^1B1u -197.5865533747 1 ^3B1u -198.1164223056 2 ^3B1u -198.0977952837 3 ^3B1u -197.6074609585 1 ^1B2g -198.1437517389 2 ^1B2g -197.9877868949 3 ^1B2g -197.4778231922 1 ^3B2g -198.1583612143 2 ^3B2g -197.9905449653 3 ^3B2g -197.4851222667 1 ^1B3g -198.1437517389 2 ^1B3g -197.9877868949 3 ^1B3g -197.4778231922 1 ^3B3g -198.1583612143 2 ^3B3g -197.9905449653 3 ^3B3g -197.4851222667 1 ^1Au -198.0883909747 2 ^1Au -198.0841505248 3 ^1Au -197.2120218129 1 ^3Au -198.0977957901 2 ^3Au -198.0828641583 3 ^3Au -197.2195716264 Total SCF energy: -198.0059834266 Total RSTAR energy: -198.6130359936 Total CCSD energy: -198.6151750016 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7426456 | 20.20842 | 162991.876 | 97.37 | | ^1Ag | 2 | 0.8243034 | 22.43044 | 180913.677 | 96.93 | | ^1Ag | 3 | 1.0805239 | 29.40255 | 237147.593 | 96.37 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7058585 | 19.20739 | 154918.037 | 99.22 | | ^3Ag | 2 | 0.7277192 | 19.80225 | 159715.902 | 99.11 | | ^3Ag | 3 | 1.0182568 | 27.70818 | 223481.526 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4811053 | 13.09154 | 105590.404 | 96.69 | | ^1B3u | 2 | 1.0061205 | 27.37793 | 220817.931 | 97.04 | | ^1B3u | 3 | 1.1030892 | 30.01658 | 242100.099 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4660820 | 12.68274 | 102293.181 | 98.96 | | ^3B3u | 2 | 0.9642767 | 26.23930 | 211634.276 | 99.19 | | ^3B3u | 3 | 1.0856077 | 29.54089 | 238263.358 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4811053 | 13.09154 | 105590.404 | 96.69 | | ^1B2u | 2 | 1.0061205 | 27.37793 | 220817.931 | 97.04 | | ^1B2u | 3 | 1.1030892 | 30.01658 | 242100.099 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4660820 | 12.68274 | 102293.181 | 98.96 | | ^3B2u | 2 | 0.9642767 | 26.23930 | 211634.276 | 99.19 | | ^3B2u | 3 | 1.0856077 | 29.54089 | 238263.358 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7422580 | 20.19787 | 162906.802 | 97.06 | | ^1B1g | 2 | 0.7426452 | 20.20840 | 162991.778 | 96.79 | | ^1B1g | 3 | 1.1917841 | 32.43010 | 261566.376 | 93.09 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7277220 | 19.80232 | 159716.514 | 99.11 | | ^3B1g | 2 | 0.7422100 | 20.19656 | 162896.272 | 99.02 | | ^3B1g | 3 | 1.1856802 | 32.26400 | 260226.720 | 98.31 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5300715 | 14.42398 | 116337.239 | 96.95 | | ^1B1u | 2 | 0.5546161 | 15.09187 | 121724.153 | 96.76 | | ^1B1u | 3 | 1.0378952 | 28.24257 | 227791.665 | 96.24 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5006637 | 13.62375 | 109882.987 | 99.14 | | ^3B1u | 2 | 0.5204264 | 14.16152 | 114220.396 | 99.06 | | ^3B1u | 3 | 1.0142478 | 27.59909 | 222601.664 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4743443 | 12.90757 | 104106.549 | 96.90 | | ^1B2g | 2 | 0.6324114 | 17.20879 | 138798.263 | 96.74 | | ^1B2g | 3 | 1.1484720 | 31.25151 | 252060.463 | 93.83 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4592818 | 12.49769 | 100800.693 | 99.06 | | ^3B2g | 2 | 0.6290116 | 17.11628 | 138052.079 | 98.97 | | ^3B2g | 3 | 1.1403129 | 31.02949 | 250269.753 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4743443 | 12.90757 | 104106.549 | 96.90 | | ^1B3g | 2 | 0.6324114 | 17.20879 | 138798.263 | 96.74 | | ^1B3g | 3 | 1.1484720 | 31.25151 | 252060.463 | 93.83 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4592818 | 12.49769 | 100800.693 | 99.06 | | ^3B3g | 2 | 0.6290116 | 17.11628 | 138052.079 | 98.97 | | ^3B3g | 3 | 1.1403129 | 31.02949 | 250269.753 | 97.99 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5300715 | 14.42398 | 116337.256 | 96.95 | | ^1Au | 2 | 0.5345926 | 14.54700 | 117329.506 | 97.07 | | ^1Au | 3 | 1.3711575 | 37.31109 | 300934.288 | 0.42 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5204252 | 14.16149 | 114220.119 | 99.06 | | ^3Au | 2 | 0.5358209 | 14.58043 | 117599.093 | 99.01 | | ^3Au | 3 | 1.3500521 | 36.73679 | 296302.175 | 0.36 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.8725293664 2 ^1Ag -197.7908716315 3 ^1Ag -197.5346510556 1 ^3Ag -197.9093164805 2 ^3Ag -197.8874558023 3 ^3Ag -197.5969182353 1 ^1B3u -198.1340697182 2 ^1B3u -197.6090544689 3 ^1B3u -197.5120857753 1 ^3B3u -198.1490929690 2 ^3B3u -197.6508982783 3 ^3B3u -197.5295672533 1 ^1B2u -198.1340697182 2 ^1B2u -197.6090544689 3 ^1B2u -197.5120857753 1 ^3B2u -198.1490929690 2 ^3B2u -197.6508982783 3 ^3B2u -197.5295672533 1 ^1B1g -197.8729169889 2 ^1B1g -197.8725298126 3 ^1B1g -197.4233908900 1 ^3B1g -197.8874530109 2 ^3B1g -197.8729649692 3 ^3B1g -197.4294948131 1 ^1B1u -198.0851035343 2 ^1B1u -198.0605589484 3 ^1B1u -197.5772797982 1 ^3B1u -198.1145112711 2 ^3B1u -198.0947485820 3 ^3B1u -197.6009271837 1 ^1B2g -198.1408306585 2 ^1B2g -197.9827635774 3 ^1B2g -197.4667030175 1 ^3B2g -198.1558932476 2 ^3B2g -197.9861634400 3 ^3B2g -197.4748620950 1 ^1B3g -198.1408306585 2 ^1B3g -197.9827635774 3 ^1B3g -197.4667030175 1 ^3B3g -198.1558932476 2 ^3B3g -197.9861634400 3 ^3B3g -197.4748620950 1 ^1Au -198.0851034574 2 ^1Au -198.0805824327 3 ^1Au -197.2440174858 1 ^3Au -198.0947498418 2 ^3Au -198.0793541043 3 ^3Au -197.2651229439 Total SCF energy: -198.0059834266 Total RSTAR energy: -198.6151750016 Total CC3 energy: -198.6279046554 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7437950 | 20.23969 | 163244.131 | 96.72 | | ^1Ag | 2 | 0.8241134 | 22.42527 | 180871.976 | 95.81 | | ^1Ag | 3 | 1.0714142 | 29.15466 | 235148.224 | 78.32 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7087253 | 19.28540 | 155547.218 | 99.02 | | ^3Ag | 2 | 0.7297274 | 19.85689 | 160156.651 | 98.86 | | ^3Ag | 3 | 1.0188250 | 27.72364 | 223606.233 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4820254 | 13.11658 | 105792.340 | 95.61 | | ^1B3u | 2 | 1.0060726 | 27.37663 | 220807.412 | 95.95 | | ^1B3u | 3 | 1.0820421 | 29.44386 | 237480.789 | 18.01 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4677296 | 12.72757 | 102654.782 | 98.60 | | ^3B3u | 2 | 0.9649774 | 26.25837 | 211788.056 | 98.95 | | ^3B3u | 3 | 1.0673804 | 29.04490 | 234262.908 | 15.91 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4820254 | 13.11658 | 105792.340 | 95.61 | | ^1B2u | 2 | 1.0060726 | 27.37663 | 220807.412 | 95.95 | | ^1B2u | 3 | 1.0820421 | 29.44386 | 237480.789 | 18.01 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4677296 | 12.72757 | 102654.782 | 98.60 | | ^3B2u | 2 | 0.9649774 | 26.25837 | 211788.056 | 98.95 | | ^3B2u | 3 | 1.0673804 | 29.04490 | 234262.908 | 15.91 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7437900 | 20.23955 | 163243.030 | 96.23 | | ^1B1g | 2 | 0.7437960 | 20.23972 | 163244.358 | 95.90 | | ^1B1g | 3 | 1.0584946 | 28.80310 | 232312.699 | 0.65 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7297315 | 19.85700 | 160157.551 | 98.86 | | ^3B1g | 2 | 0.7438406 | 20.24093 | 163254.146 | 98.74 | | ^3B1g | 3 | 1.0132653 | 27.57235 | 222386.021 | 0.31 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5314366 | 14.46112 | 116636.844 | 96.10 | | ^1B1u | 2 | 0.5555619 | 15.11761 | 121931.735 | 95.78 | | ^1B1u | 3 | 1.0373262 | 28.22708 | 227666.789 | 93.79 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5031779 | 13.69217 | 110434.779 | 98.89 | | ^3B1u | 2 | 0.5223444 | 14.21372 | 114641.354 | 98.79 | | ^3B1u | 3 | 1.0148844 | 27.61641 | 222741.383 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4749496 | 12.92403 | 104239.377 | 96.05 | | ^1B2g | 2 | 0.6333826 | 17.23522 | 139011.409 | 95.71 | | ^1B2g | 3 | 1.1199653 | 30.47581 | 245803.967 | 61.62 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4606504 | 12.53494 | 101101.084 | 98.79 | | ^3B2g | 2 | 0.6306079 | 17.15971 | 138402.427 | 98.62 | | ^3B2g | 3 | 1.1082909 | 30.15813 | 243241.729 | 56.38 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4749496 | 12.92403 | 104239.377 | 96.05 | | ^1B3g | 2 | 0.6333826 | 17.23522 | 139011.409 | 95.71 | | ^1B3g | 3 | 1.1199653 | 30.47581 | 245803.967 | 61.62 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4606504 | 12.53494 | 101101.084 | 98.79 | | ^3B3g | 2 | 0.6306079 | 17.15971 | 138402.427 | 98.62 | | ^3B3g | 3 | 1.1082909 | 30.15813 | 243241.729 | 56.38 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5314300 | 14.46095 | 116635.411 | 96.10 | | ^1Au | 2 | 0.5360800 | 14.58748 | 117655.961 | 96.24 | | ^1Au | 3 | 1.0541541 | 28.68499 | 231360.080 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5223515 | 14.21391 | 114642.903 | 98.79 | | ^3Au | 2 | 0.5374308 | 14.62424 | 117952.421 | 98.71 | | ^3Au | 3 | 1.0730667 | 29.19963 | 235510.906 | 0.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.8841096595 2 ^1Ag -197.8037912879 3 ^1Ag -197.5564905015 1 ^3Ag -197.9191793753 2 ^3Ag -197.8981772537 3 ^3Ag -197.6090796851 1 ^1B3u -198.1458792839 2 ^1B3u -197.6218320490 3 ^1B3u -197.5458625540 1 ^3B3u -198.1601750482 2 ^3B3u -197.6629272591 3 ^3B3u -197.5605243001 1 ^1B2u -198.1458792839 2 ^1B2u -197.6218320490 3 ^1B2u -197.5458625540 1 ^3B2u -198.1601750482 2 ^3B2u -197.6629272591 3 ^3B2u -197.5605243001 1 ^1B1g -197.8841146756 2 ^1B1g -197.8841086270 3 ^1B1g -197.5694101035 1 ^3B1g -197.8981731535 2 ^3B1g -197.8840640292 3 ^3B1g -197.6146393789 1 ^1B1u -198.0964680876 2 ^1B1u -198.0723427867 3 ^1B1u -197.5905784310 1 ^3B1u -198.1247267724 2 ^3B1u -198.1055602074 3 ^3B1u -197.6130202303 1 ^1B2g -198.1529551034 2 ^1B2g -197.9945220662 3 ^1B2g -197.5079393653 1 ^3B2g -198.1672542189 2 ^3B2g -197.9972967919 3 ^3B2g -197.5196137816 1 ^1B3g -198.1529551034 2 ^1B3g -197.9945220662 3 ^1B3g -197.5079393653 1 ^3B3g -198.1672542189 2 ^3B3g -197.9972967919 3 ^3B3g -197.5196137816 1 ^1Au -198.0964746143 2 ^1Au -198.0918246488 3 ^1Au -197.5737505573 1 ^3Au -198.1055531481 2 ^3Au -198.0904738783 3 ^3Au -197.5548380032 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 244526.332 62291.941 Date and time (Linux) : Thu Jan 23 13:18:46 2020 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 67 hours 55 minutes 29 seconds Total wall time used in DALTON: 17 hours 18 minutes 13 seconds Date and time (Linux) : Thu Jan 23 13:18:46 2020 Host name : nazare073.cluster